From 335ad343d798c6a8ff5f55078e063f46d94627b9 Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Mon, 10 Apr 2017 11:22:10 -0400 Subject: [PATCH 01/58] Update name of KlippensteinH2O2 in example files --- examples/generateReactions/input.py | 2 +- examples/rmg/ch3no2/input.py | 2 +- examples/rmg/commented/input.py | 4 ++-- ipython/generateReactions.ipynb | 2 +- 4 files changed, 5 insertions(+), 5 deletions(-) diff --git a/examples/generateReactions/input.py b/examples/generateReactions/input.py index 2c92c0185e..5ea6991183 100644 --- a/examples/generateReactions/input.py +++ b/examples/generateReactions/input.py @@ -1,6 +1,6 @@ # Data sources for kinetics database( - thermoLibraries = ['KlippensteinH2O2','primaryThermoLibrary','DFT_QCI_thermo','CBS_QB3_1dHR'], + thermoLibraries = ['BurkeH2O2','primaryThermoLibrary','DFT_QCI_thermo','CBS_QB3_1dHR'], reactionLibraries = [], seedMechanisms = [], kineticsDepositories = 'default', diff --git a/examples/rmg/ch3no2/input.py b/examples/rmg/ch3no2/input.py index 9c7a5dbebc..88153b4155 100644 --- a/examples/rmg/ch3no2/input.py +++ b/examples/rmg/ch3no2/input.py @@ -1,6 +1,6 @@ # Data sources database( - thermoLibraries = ['KlippensteinH2O2', 'primaryThermoLibrary','DFT_QCI_thermo','CH','CHN','CHO','CHON','CN','NISTThermoLibrary','thermo_DFT_CCSDTF12_BAC','GRI-Mech3.0-N'], + thermoLibraries = ['BurkeH2O2', 'primaryThermoLibrary','DFT_QCI_thermo','CH','CHN','CHO','CHON','CN','NISTThermoLibrary','thermo_DFT_CCSDTF12_BAC','GRI-Mech3.0-N'], reactionLibraries = [('Nitrogen_Dean_and_Bozzelli',False)], seedMechanisms = ['ERC-FoundationFuelv0.9'], kineticsDepositories = ['training'], diff --git a/examples/rmg/commented/input.py b/examples/rmg/commented/input.py index 4cec390ea0..446be58922 100644 --- a/examples/rmg/commented/input.py +++ b/examples/rmg/commented/input.py @@ -4,7 +4,7 @@ #libraries found at http://rmg.mit.edu/database/thermo/libraries/ #if species exist in multiple libraries, the earlier libraries overwrite the #previous values - thermoLibraries = ['KlippensteinH2O2','primaryThermoLibrary','DFT_QCI_thermo','CBS_QB3_1dHR'], + thermoLibraries = ['BurkeH2O2','primaryThermoLibrary','DFT_QCI_thermo','CBS_QB3_1dHR'], #overrides RMG kinetics estimation if needed in the core of RMG. #list of libraries found at http://rmg.mit.edu/database/kinetics/libraries/ #input each library as a ('library_name',True/False) where a True means that all @@ -14,7 +14,7 @@ #in addition to species listed in this input file. #This is helpful for reducing run time for species you know will appear in #the mechanism. - seedMechanisms = ['KlippensteinH2O2','ERC-FoundationFuelv0.9'], + seedMechanisms = ['BurkeH2O2inN2','ERC-FoundationFuelv0.9'], #this is normally not changed in general RMG runs. Usually used for testing with #outside kinetics databases kineticsDepositories = 'default', diff --git a/ipython/generateReactions.ipynb b/ipython/generateReactions.ipynb index 7e1b27b416..a23e0dd736 100644 --- a/ipython/generateReactions.ipynb +++ b/ipython/generateReactions.ipynb @@ -42,7 +42,7 @@ "source": [ "database = \"\"\"\n", "database(\t\t\n", - " thermoLibraries = ['KlippensteinH2O2','primaryThermoLibrary','DFT_QCI_thermo','CBS_QB3_1dHR','Narayanaswamy','Chernov'],\t\t\n", + " thermoLibraries = ['BurkeH2O2','primaryThermoLibrary','DFT_QCI_thermo','CBS_QB3_1dHR','Narayanaswamy','Chernov'],\t\t\n", " reactionLibraries = [],\t\t\n", " seedMechanisms = [],\t\t\n", " kineticsDepositories = ['training'],\t\t\n", From c70234a59fe2ad375b6772dbd3ff3a0ca5c011fc Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 14 Dec 2016 16:22:10 -0500 Subject: [PATCH 02/58] Updates to N-AtomTypes Added `N1sc`, `N1s`, `N2s` atom types. Improved atomtype definitions by adding the explicit lone pair number. Added examples for each atomType for ease of future debugging. Added improved actions for reaction family recipies. Enhanced AtomTypeError handeling. --- rmgpy/molecule/atomtype.py | 84 ++++++++++++++++++++++++-------------- 1 file changed, 53 insertions(+), 31 deletions(-) diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index 6545d777d2..099ff86774 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -231,7 +231,7 @@ def getFeatures(self): 'Val4','Val5','Val6','Val7', 'He', 'C','Cs','Cd','Cdd','Ct','CO','Cb','Cbf','CS', - 'N','N1d','N3s','N3d','N3t','N3b','N5s','N5d','N5dd','N5t','N5b', + 'N','N1sc','N1s','N1d','N2s','N3s','N3d','N3t','N3b','N5s','N5d','N5dd','N5t','N5b', 'O','Os','Od','Oa','Ot', 'Ne', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', @@ -242,7 +242,7 @@ def getFeatures(self): 'He', 'Val4','Val5','Val6','Val7', 'C', 'Cs','Cd','Cdd','Ct','CO','Cb','Cbf','CS', - 'N','N1d','N3s','N3d','N3t','N3b','N5s','N5d','N5dd','N5t','N5b', + 'N','N1sc','N1s','N1d','N2s','N3s','N3d','N3t','N3b','N5s','N5d','N5dd','N5t','N5b', 'O','Os','Od','Oa','Ot', 'Ne', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', @@ -254,7 +254,7 @@ def getFeatures(self): 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf']) atomTypes['Val5'] = AtomType(label='Val5', generic=['R','R!H'], specific=[ - 'N','N1d','N3s','N3d','N3t','N3b','N5s','N5d','N5dd','N5t','N5b']) + 'N','N1sc','N1s','N1d','N2s','N3s','N3d','N3t','N3b','N5s','N5d','N5dd','N5t','N5b']) atomTypes['Val6'] = AtomType(label='Val6', generic=['R','R!H'], specific=[ 'O','Os','Od','Oa','Ot', @@ -286,33 +286,47 @@ def getFeatures(self): atomTypes['CS' ] = AtomType('CS', generic=['R','R!H','C','Val4'], specific=[], single=[], allDouble=[1], rDouble=[0], oDouble=[0], sDouble=[1], triple=[0], benzene=[0]) -atomTypes['N' ] = AtomType('N', generic=['R','R!H','Val5'], specific=['N1d','N3s','N3d','N3t','N3b','N5s','N5d','N5dd','N5t','N5b'], +atomTypes['N' ] = AtomType('N', generic=['R','R!H','Val5'], specific=['N1sc','N1s','N1d','N2s','N3s','N3d','N3t','N3b','N5s','N5d','N5dd','N5t','N5b'], single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[]) -#Eg: [N-]=[N+]=N terminal nitrogen on azide (two lone pairs) +atomTypes['N1sc'] = AtomType('N1sc', generic=['R','R!H','N','Val5'], specific=[], + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[3]) + #examples for N1sc: [NH+]#[N+][N-2] with adjList 1 N u0 p0 c+1 {2,S} {3,T}; 2 H u0 p0 c0 {1,S}; 3 N u0 p0 c+1 {1,T} {4,S}; 4 N u0 p3 c-2 {3,S} +atomTypes['N1s' ] = AtomType('N1s', generic=['R','R!H','N','Val5'], specific=[], + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[2]) + #examples for N1s: closed shell N-N, closed shell NH atomTypes['N1d' ] = AtomType('N1d', generic=['R','R!H','N','Val5'], specific=[], - single=[0], allDouble=[1], rDouble=[1], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2]) + single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2]) + #examples for N1d: [N-]=[N+]=N terminal nitrogen on azide (two lone pairs), [N-]=[NH+] +atomTypes['N2s' ] = AtomType('N2s', generic=['R','R!H','N','Val5'], specific=[], + single=[1,2], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2]) + #examples for N2s: [NH-][S+]=C, [NH-][N+]#C atomTypes['N3s' ] = AtomType('N3s', generic=['R','R!H','N','Val5'], specific=[], - single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0]) + single=[0,1,2,3], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[1]) + #examples for N3s: NH3, NH2, NH, N, C[NH]... atomTypes['N3d' ] = AtomType('N3d', generic=['R','R!H','N','Val5'], specific=[], - single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[]) + single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1]) + #examples for N3d: N=O, N=N, C=N, [O]N=O, [N]=O, [N]=C atomTypes['N3t' ] = AtomType('N3t', generic=['R','R!H','N','Val5'], specific=[], - single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0]) + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[1]) + #examples for N3t: N2, N#C, N#[C], N#CC atomTypes['N3b' ] = AtomType('N3b', generic=['R','R!H','N','Val5'], specific=[], - single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[2]) -#Eg [NH4+] + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[1]) + #examples for N3b: Oxazole, Pyradine, Pyrazine, 1,3,5-Triazine, Benzimidazole, Purine atomTypes['N5s' ] = AtomType('N5s', generic=['R','R!H','N','Val5'], specific=[], - single=[4], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0]) -#Eg O[N+](=O)(O-) nitrate group + single=[0,1,2,3,4], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0]) + #examples for N5s: [NH4+], [NH2+][O-] {N has u1 p0}, [NH3+][O-] atomTypes['N5d' ] = AtomType('N5d', generic=['R','R!H','N','Val5'], specific=[], - single=[2], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0]) -#Eg N=[N+]=[N-] center nitrogen on azide + single=[0,1,2], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0]) + #examples for N5d: O[N+](=O)(O-) nitrate group, [N+](=O)(O)[O-], O=[N+][O-], [N+](=O)(O[N+](=O)[O-])[O-] atomTypes['N5dd'] = AtomType('N5dd', generic=['R','R!H','N','Val5'], specific=[], - single=[0], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0]) -#Eg C[N+]#[C-] isocyano group + single=[0], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0]) + #examples for N5dd: N=[N+]=[N-] center nitrogen on azide, [N-]=[N+]=O atomTypes['N5t' ] = AtomType('N5t', generic=['R','R!H','N','Val5'], specific=[], - single=[1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0]) + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[0]) + #examples for N5t: C[N+]#[C-] isocyano group, N#[N+][O-], [NH+]#[C-] (note that C- has p1 here), [N+]#[C-] (note that C- has p1 here), [O-][N+]#C, C[N+]#[C-] (note that C- has p1 here) atomTypes['N5b' ] = AtomType('N5b', generic=['R','R!H','N','Val5'], specific=[], - single=[1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[2]) + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[0]) + #examples for N5b: Pyrrole, Indole, Benzimidazole, Purine (or any of these examples where the H is abstracted from N and leaves a radical?) atomTypes['O' ] = AtomType('O', generic=['R','R!H','Val6'], specific=['Os','Od','Oa','Ot']) atomTypes['Os' ] = AtomType('Os', generic=['R','R!H','O','Val6'], specific=[], @@ -379,16 +393,19 @@ def getFeatures(self): atomTypes['Cbf' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) atomTypes['N' ].setActions(incrementBond=['N'], decrementBond=['N'], formBond=['N'], breakBond=['N'], incrementRadical=['N'], decrementRadical=['N'], incrementLonePair=['N'], decrementLonePair=['N']) -atomTypes['N1d' ].setActions(incrementBond=[], decrementBond=['N3s'], formBond=[], breakBond=['N3s'], incrementRadical=['N1d'], decrementRadical=['N1d'], incrementLonePair=['N1d'], decrementLonePair=['N1d']) -atomTypes['N3s' ].setActions(incrementBond=['N3d','N3s'], decrementBond=[], formBond=['N3s','N5s'], breakBond=['N3s'], incrementRadical=['N3s'], decrementRadical=['N3s'], incrementLonePair=['N3s'], decrementLonePair=['N3s']) -atomTypes['N3d' ].setActions(incrementBond=['N3t'], decrementBond=['N3s'], formBond=['N3d','N5d'], breakBond=['N3d'], incrementRadical=['N3d'], decrementRadical=['N3d'], incrementLonePair=['N3d'], decrementLonePair=['N3d']) -atomTypes['N3t' ].setActions(incrementBond=[], decrementBond=['N3d'], formBond=['N5t'], breakBond=[], incrementRadical=['N3t'], decrementRadical=['N3t'], incrementLonePair=['N3t'], decrementLonePair=['N3t']) -atomTypes['N3b' ].setActions(incrementBond=[], decrementBond=[], formBond=['N3b'], breakBond=['N3b'], incrementRadical=['N3b'], decrementRadical=['N3b'], incrementLonePair=['N3b'], decrementLonePair=['N3b']) -atomTypes['N5s' ].setActions(incrementBond=['N5d'], decrementBond=['N3s'], formBond=['N5s'], breakBond=['N3s'], incrementRadical=['N5s'], decrementRadical=['N5s'], incrementLonePair=['N5s'], decrementLonePair=['N5s']) -atomTypes['N5d' ].setActions(incrementBond=['N5dd','N5t'], decrementBond=['N5s'], formBond=[], breakBond=['N3d'], incrementRadical=['N5d'], decrementRadical=['N5d'], incrementLonePair=['N5d'], decrementLonePair=['N5d']) -atomTypes['N5dd'].setActions(incrementBond=[], decrementBond=['N3d'], formBond=[], breakBond=[], incrementRadical=['N5dd'], decrementRadical=['N5dd'], incrementLonePair=['N5d'], decrementLonePair=['N5d']) -atomTypes['N5t' ].setActions(incrementBond=[], decrementBond=['N3d','N3t'], formBond=[], breakBond=['N3d','N3t'], incrementRadical=['N5t'], decrementRadical=['N5t'], incrementLonePair=['N5t'], decrementLonePair=['N5t']) -atomTypes['N5b' ].setActions(incrementBond=[], decrementBond=[], formBond=['N5b'], breakBond=['N5b'], incrementRadical=['N5b'], decrementRadical=['N5b'], incrementLonePair=['N5b'], decrementLonePair=['N5b']) +atomTypes['N1sc'].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=['N1s'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['N1s','N2s']) +atomTypes['N1s' ].setActions(incrementBond=['N1d'], decrementBond=[], formBond=['N1s'], breakBond=['N1s'], incrementRadical=['N1s'], decrementRadical=['N1s'], incrementLonePair=['N1sc'],decrementLonePair=['N3s']) +atomTypes['N1d' ].setActions(incrementBond=[], decrementBond=['N1s'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['N3d']) +atomTypes['N2s' ].setActions(incrementBond=[], decrementBond=[], formBond=['N2s'], breakBond=['N2s'], incrementRadical=['N2s'], decrementRadical=['N2s'], incrementLonePair=[], decrementLonePair=['N3s']) +atomTypes['N3s' ].setActions(incrementBond=['N3d'], decrementBond=[], formBond=['N3s'], breakBond=['N3s'], incrementRadical=['N3s'], decrementRadical=['N3s'], incrementLonePair=['N1s','N2s'],decrementLonePair=['N5s']) +atomTypes['N3d' ].setActions(incrementBond=['N3t'], decrementBond=['N3s'], formBond=['N3d'], breakBond=['N3d'], incrementRadical=['N3d'], decrementRadical=['N3d'], incrementLonePair=['N1d'], decrementLonePair=['N5d']) +atomTypes['N3t' ].setActions(incrementBond=[], decrementBond=['N3d'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['N5t']) +atomTypes['N3b' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['N5s' ].setActions(incrementBond=['N5d'], decrementBond=[], formBond=['N5s'], breakBond=['N5s'], incrementRadical=['N5s'], decrementRadical=['N5s'], incrementLonePair=['N3s'], decrementLonePair=[]) +atomTypes['N5d' ].setActions(incrementBond=['N5dd','N5t'], decrementBond=['N5s'], formBond=['N5d'], breakBond=['N5d'], incrementRadical=['N5d'], decrementRadical=['N5d'], incrementLonePair=['N3d'], decrementLonePair=[]) +atomTypes['N5dd'].setActions(incrementBond=[], decrementBond=['N5d'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['N5t' ].setActions(incrementBond=[], decrementBond=['N5d'], formBond=['N5t'], breakBond=['N5t'], incrementRadical=['N5t'], decrementRadical=['N5t'], incrementLonePair=['N3t'], decrementLonePair=[]) +atomTypes['N5b' ].setActions(incrementBond=[], decrementBond=[], formBond=['N5b'], breakBond=['N5b'], incrementRadical=['N5b'], decrementRadical=['N5b'], incrementLonePair=[], decrementLonePair=[]) atomTypes['O' ].setActions(incrementBond=['O'], decrementBond=['O'], formBond=['O'], breakBond=['O'], incrementRadical=['O'], decrementRadical=['O'], incrementLonePair=['O'], decrementLonePair=['O']) atomTypes['Os' ].setActions(incrementBond=['Od'], decrementBond=[], formBond=['Os'], breakBond=['Os'], incrementRadical=['Os'], decrementRadical=['Os'], incrementLonePair=['Os'], decrementLonePair=['Os']) @@ -488,13 +505,18 @@ def getAtomType(atom, bonds): continue elif molFeature not in atomtypeFeature: break - else: return specificAtomType + else: + return specificAtomType else: + single = molFeatureList[0] rDouble = molFeatureList[2] oDouble = molFeatureList[3] sDouble = molFeatureList[4] triple = molFeatureList[5] benzene = molFeatureList[6] + lonePairs = molFeatureList[7] - raise AtomTypeError('Unable to determine atom type for atom {0}, which has {1:d} double bonds to C, {2:d} double bonds to O, {3:d} double bonds to S, {4:d} triple bonds, and {5:d} benzene bonds.'.format(atom, rDouble, oDouble, sDouble, triple, benzene)) + raise AtomTypeError( + 'Unable to determine atom type for atom {0}, which has {1:d} single bonds, {2:d} double bonds to C, {3:d} double bonds to O, {4:d} double bonds to S, {5:d} triple bonds, {6:d} benzene bonds, and {7:d} lone pairs.'.format( + atom, single, rDouble, oDouble, sDouble, triple, benzene, lonePairs)) From 20ca05f283b1979fcc959f836db9796ff85dba2d Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Thu, 29 Dec 2016 13:48:12 -0600 Subject: [PATCH 03/58] Add unittests checking identity of N2s, N1s, and N1sc atomtypes --- rmgpy/molecule/atomtypeTest.py | 23 +++++++++++++++++++++-- 1 file changed, 21 insertions(+), 2 deletions(-) diff --git a/rmgpy/molecule/atomtypeTest.py b/rmgpy/molecule/atomtypeTest.py index 0088a824ea..85a276a525 100644 --- a/rmgpy/molecule/atomtypeTest.py +++ b/rmgpy/molecule/atomtypeTest.py @@ -191,6 +191,22 @@ def setUp(self): self.mol21 = Molecule().fromSMILES('[C-]#[S+]') + + self.mol22 = Molecule().fromAdjacencyList('''1 N u0 p2 c-1 {2,S} {3,S} + 2 H u0 p0 c0 {1,S} + 3 N u0 p0 c+1 {1,S} {4,T} + 4 C u0 p0 c0 {3,T} {5,S} + 5 H u0 p0 c0 {4,S}''') + + self.mol23 = Molecule().fromAdjacencyList('''1 N u0 p0 c+1 {2,S} {3,T} + 2 H u0 p0 c0 {1,S} + 3 N u0 p0 c+1 {1,T} {4,S} + 4 N u0 p3 c-2 {3,S}''') + + + self.mol24 = Molecule().fromAdjacencyList('''1 N u0 p2 c0 {2,S} + 2 H u0 p0 c0 {1,S}''') + def atomType(self, mol, atomID): atom = mol.atoms[atomID] type = getAtomType(atom, mol.getBonds(atom)) @@ -221,18 +237,21 @@ def testNitrogenTypes(self): """ Test that getAtomType() returns appropriate nitrogen atom types. """ - self.assertEqual(self.atomType(self.mol5, 2), 'N5d') + self.assertEqual(self.atomType(self.mol23, 3), 'N1sc') + self.assertEqual(self.atomType(self.mol24, 0), 'N1s') self.assertEqual(self.atomType(self.mol5, 3), 'N1d') + self.assertEqual(self.atomType(self.mol22, 0), 'N2s') self.assertEqual(self.atomType(self.mol9, 0), 'N3s') self.assertEqual(self.atomType(self.mol10, 0), 'N3s') self.assertEqual(self.atomType(self.mol11, 0), 'N3s') self.assertEqual(self.atomType(self.mol16, 0), 'N3d') self.assertEqual(self.atomType(self.mol17, 0), 'N3d') self.assertEqual(self.atomType(self.mol12, 0), 'N3t') + self.assertEqual(self.atomType(self.mol18, 5), 'N3b') self.assertEqual(self.atomType(self.mol13, 0), 'N5s') + self.assertEqual(self.atomType(self.mol5, 2), 'N5d') self.assertEqual(self.atomType(self.mol14, 1), 'N5dd') self.assertEqual(self.atomType(self.mol15, 1), 'N5t') - self.assertEqual(self.atomType(self.mol18, 5), 'N3b') self.assertEqual(self.atomType(self.mol18, 0), 'N5b') def testOxygenTypes(self): From 704bc8c9ce9996c65b94ac6b0836cc6948fbfc39 Mon Sep 17 00:00:00 2001 From: alongd Date: Thu, 9 Feb 2017 11:25:40 -0500 Subject: [PATCH 04/58] Allowing delocalization paths allyl to the radical center to include a birad. This addresses issue #545 where RMG isn't able to calculate degeneracy since the resonance structures weren't explored for molecules like [CH]=C[N] --- rmgpy/molecule/pathfinder.py | 2 +- rmgpy/molecule/pathfinderTest.py | 15 +++++++++++++++ 2 files changed, 16 insertions(+), 1 deletion(-) diff --git a/rmgpy/molecule/pathfinder.py b/rmgpy/molecule/pathfinder.py index bab75fce05..d9e0f87ab5 100644 --- a/rmgpy/molecule/pathfinder.py +++ b/rmgpy/molecule/pathfinder.py @@ -228,7 +228,7 @@ def findAllDelocalizationPaths(atom1): paths = [] for atom2, bond12 in atom1.edges.items(): # Vinyl bond must be capable of gaining an order - if (bond12.isSingle() or bond12.isDouble()) and atom1.radicalElectrons == 1: + if (bond12.isSingle() or bond12.isDouble()) and (atom1.radicalElectrons == 1 or atom1.radicalElectrons == 2): for atom3, bond23 in atom2.edges.items(): # Allyl bond must be capable of losing an order without breaking if atom1 is not atom3 and (bond23.isDouble() or bond23.isTriple()): diff --git a/rmgpy/molecule/pathfinderTest.py b/rmgpy/molecule/pathfinderTest.py index 13e5a07b3b..31508529cb 100644 --- a/rmgpy/molecule/pathfinderTest.py +++ b/rmgpy/molecule/pathfinderTest.py @@ -358,3 +358,18 @@ def test_3_atoms(self): self.assertEquals(distances, expected) +class FindAllDelocalizationPathsTest(unittest.TestCase): + """ + test the findAllDelocalizationPaths method + """ + def test_allyl_radical(self): + smi = "[CH2]C=C" + mol = Molecule().fromSMILES(smi) + paths = findAllDelocalizationPaths(mol.atoms[0]) + self.assertIsNotNone(paths) + + def test_nitrogenated_birad(self): + smi = '[CH]=C[N]' + mol = Molecule().fromSMILES(smi) + paths = findAllDelocalizationPaths(mol.atoms[0]) + self.assertIsNotNone(paths) From cba754a29a2aaf9c2275c457e8ea148ae3ce2aa8 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 10 Feb 2017 12:10:40 -0500 Subject: [PATCH 05/58] Added nitrogen atomTypes to documentation under 12.1.1. Group Definitions --- .../users/rmg/database/introduction.rst | 28 +++++++++++++++++++ 1 file changed, 28 insertions(+) diff --git a/documentation/source/users/rmg/database/introduction.rst b/documentation/source/users/rmg/database/introduction.rst index 555f50d16f..04d754981b 100644 --- a/documentation/source/users/rmg/database/introduction.rst +++ b/documentation/source/users/rmg/database/introduction.rst @@ -53,6 +53,34 @@ table below shows all atoms types in RMG. +----------+-------------------+-----------------------------------------------------+ |Cbf |Carbon |Three benzene bonds (Fused aromatics) | +----------+-------------------+-----------------------------------------------------+ +|N |Nitrogen |No requirements | ++----------+-------------------+-----------------------------------------------------+ +|N1sc |Nitrogen |Up to one single bond, 3 lone pairs | ++----------+-------------------+-----------------------------------------------------+ +|N1s |Nitrogen |Up to one single bond, 2 lone pairs | ++----------+-------------------+-----------------------------------------------------+ +|N1d |Nitrogen |Exactly one double bond, 2 lone pairs | ++----------+-------------------+-----------------------------------------------------+ +|N2s |Nitrogen |One ot Two single bonds, 2 lone pairs | ++----------+-------------------+-----------------------------------------------------+ +|N3s |Nitrogen |Up to 3 single bonds, 1 lone pair | ++----------+-------------------+-----------------------------------------------------+ +|N3d |Nitrogen |Up to 1 single, exactly one double bond, 1 lone pair | ++----------+-------------------+-----------------------------------------------------+ +|N3t |Nitrogen |Exactly one triple bond, 1 lone pair | ++----------+-------------------+-----------------------------------------------------+ +|N3b |Nitrogen |Exactly two benzene bonds, 1 lone pair | ++----------+-------------------+-----------------------------------------------------+ +|N5s |Nitrogen |Up to 5 single bonds, 0 lone pairs | ++----------+-------------------+-----------------------------------------------------+ +|N5d |Nitrogen |Up to 3 single, exacly one double bond, 0 lone pairs | ++----------+-------------------+-----------------------------------------------------+ +|N5dd |Nitrogen |Exactly two double bonds, 0 lone pairs | ++----------+-------------------+-----------------------------------------------------+ +|N5t |Nitrogen |Up to 1 single, exactly one triple bond, 0 lone pairs| ++----------+-------------------+-----------------------------------------------------+ +|N5b |Nitrogen |Up to 1 single, exactly two benzene bonds, 0 lone | ++----------+-------------------+-----------------------------------------------------+ |O |Oxygen |No requirements | +----------+-------------------+-----------------------------------------------------+ |Os |Oxygen |No double bonds | From 49505aa1c0e8a8196c8cff7e3674dfd0a82e315d Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Mon, 13 Mar 2017 18:25:35 -0400 Subject: [PATCH 06/58] Check charge on atoms more rigorously for MakeSampleGroup method in Group.py Now charge must either be specifically stated in the group or belonging to certain hard-coded atomtypes. This makes more sense for nitrogen because except many more charges due to atomtyping. --- rmgpy/molecule/group.py | 44 +++++++++++++++++++++++++++-------------- 1 file changed, 29 insertions(+), 15 deletions(-) diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 96eb55ae91..098e846781 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -1959,7 +1959,12 @@ def makeSampleMolecule(self): #Saturate up to expected valency for molAtom in newMolecule.atoms: - statedCharge = molAtom.charge + #Group atom had a explicit charge + if molAtom in molToGroup and molToGroup[molAtom].charge: + statedCharge = molToGroup[molAtom].charge[0] + #otherwise assume no charge (or implicit atoms we assume hvae no charge) + else: + statedCharge = 0 molAtom.updateCharge() if molAtom.charge - statedCharge: hydrogenNeeded = molAtom.charge - statedCharge @@ -1975,25 +1980,34 @@ def makeSampleMolecule(self): newMolecule.addBond(newBond) molAtom.updateCharge() + + newMolecule.update() + + #hard-coded exception for carbonMonoxide with default (but incorrect) charges/lone pairs + #Not the best solution, but because solubility expects this we need to allow it for now + falseCarbonMonoxide = mol.Molecule().fromSMILES("C#[O-]") + if newMolecule.isIsomorphic(falseCarbonMonoxide): + return newMolecule + #Check that the charge of atoms is expected - carbonMonoxide = mol.Molecule(SMILES="[C-]#[O+]") - carbonMonosulfide = mol.Molecule().fromAdjacencyList( -""" -1 S u0 p1 c+1 {2,T} -2 C u0 p1 c-1 {1,T} -""" - ) for atom in newMolecule.atoms: - if abs(atom.charge) > 1: raise UnexpectedChargeError(graph = newMolecule) - elif abs(atom.charge) == 1: - if atom.atomType.isSpecificCaseOf(atomTypes['N']): pass - elif atom.atomType.isSpecificCaseOf(atomTypes['O']): pass - elif atom.atomType.isSpecificCaseOf(atomTypes['S']): pass - elif atom.atomType.isSpecificCaseOf(atomTypes['C']) and newMolecule.isIsomorphic(carbonMonoxide): pass - elif atom.atomType.isSpecificCaseOf(atomTypes['C']) and newMolecule.isIsomorphic(carbonMonosulfide): pass + if abs(atom.charge) > 0: + if atom in molToGroup: + groupAtom = molToGroup[atom] else: raise UnexpectedChargeError(graph = newMolecule) + #check hardcoded atomtypes + if groupAtom.atomType[0] in [atomTypes[x] for x in ['N5d', 'N5dd', 'N5t', 'N5b', 'N5s', 'Ot']] and atom.charge == 1: + pass + elif groupAtom.atomType[0] in [atomTypes[x] for x in ['N1d', 'N2s']] and atom.charge == -1: + pass + #declared charge in original group is not same as new charge + elif atom.charge in groupAtom.charge: + pass + else: + raise UnexpectedChargeError(graph = newMolecule) + return newMolecule def isBenzeneExplicit(self): From 134c908af9328580ad2418c082c7c10e3a5217c0 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 6 Apr 2017 16:39:27 -0400 Subject: [PATCH 07/58] fixes and improvements to testFilterReactions now test filter reactions works and fully checks whether every reaction considered has been properly left in the list or filtered out --- rmgpy/data/kinetics/kineticsTest.py | 44 ++++++++++++++++++----------- 1 file changed, 27 insertions(+), 17 deletions(-) diff --git a/rmgpy/data/kinetics/kineticsTest.py b/rmgpy/data/kinetics/kineticsTest.py index c0f9d46b10..bacbd278a0 100644 --- a/rmgpy/data/kinetics/kineticsTest.py +++ b/rmgpy/data/kinetics/kineticsTest.py @@ -526,37 +526,47 @@ def setUpClass(self): os.path.join(settings['test_data.directory'], 'parsing_data','species_dictionary.txt') ) - def testfilterReactions(self): + def testFilterReactions(self): """ - tests that filter reactions doesn't lose any reactions + tests that filter reactions removes reactions that are missing + any reactants or products """ from rmgpy.data.kinetics.common import filterReactions - import numpy as np - + reactions=self.reactions - sources = [] - for reaction in reactions: - sources.append(self.database.kinetics.extractSourceFromComments(reaction)) - reactants = [] products = [] for x in reactions: reactants += x.reactants products += x.products - reactants = np.unique(np.array(reactants)).tolist() - products = np.unique(np.array(products)).tolist() + lrset = set(reactants[6:]) + mlrset = {reactants[i].molecule[0] for i in range(6,len(reactants))} - out = [] - for i in reactants: - out += filterReactions([i],[],reactions) - for j in products: - out += filterReactions([],[i],reactions) + reactants = set(reactants) + products = set(products) + mreactants = {i.molecule[0] for i in reactants} + mproducts = {i.molecule[0] for i in products} + + newmreactants = list(mreactants-mlrset) + newmproducts = list(mproducts-mlrset) + + out = filterReactions(newmreactants,newmproducts,reactions) + + rset = list(set(reactions) - set(out)) + + msets = [set(i.reactants+i.products) for i in rset] + + for i, iset in enumerate(msets): #test that all the reactions we removed are missing a reactant or a product + self.assertTrue(iset & lrset != set(),msg='reaction {0} removed improperly'.format(rset[i])) + + outsets = [set(i.reactants+i.products) for i in out] - for i in out: - self.assertIn(i,reactions, 'filter reactions is removing some reaction/s regardless of reactant or product input') + for i, iset in enumerate(outsets): #test that all the reactions left in aren't missing any reactants or products + self.assertTrue(iset & lrset == set(),msg='reaction {0} left in improperly, should have removed in based on presence of {1}'.format(out[i],iset & lrset)) + def testSaveEntry(self): """ From a1b8d02321d9ecc09e9ec6a3bdf7fcf32516a4b5 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 27 Mar 2017 16:17:11 -0400 Subject: [PATCH 08/58] Add script to generate output html Alternative to using the RMG website Useful for very large mechanisms --- scripts/generateChemkinHTML.py | 55 ++++++++++++++++++++++++++++++++++ 1 file changed, 55 insertions(+) create mode 100644 scripts/generateChemkinHTML.py diff --git a/scripts/generateChemkinHTML.py b/scripts/generateChemkinHTML.py new file mode 100644 index 0000000000..0b170503c0 --- /dev/null +++ b/scripts/generateChemkinHTML.py @@ -0,0 +1,55 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +""" +This script generates an html page of species and reactions from a chemkin +input file and RMG species dictionary. + +To use, pass the paths of the Chemkin file and species dictionary on the +command-line, e.g. + + $ python generateChemkinHTML.py /path/to/chem.inp /path/to/species_dictionary.txt [/path/to/output/directory/] + +The resulting HTML file and species image folder are placed in the execution +directory, unless an output directory is specified. +""" + +import os +import argparse + +from rmgpy.chemkin import loadChemkinFile +from rmgpy.rmg.model import CoreEdgeReactionModel +from rmgpy.rmg.output import saveOutputHTML + +################################################################################ + +def main(chemkin, dictionary, output, foreign): + model = CoreEdgeReactionModel() + model.core.species, model.core.reactions = loadChemkinFile(chemkin, dictionary, readComments=not foreign) + outputPath = os.path.join(output, 'output.html') + speciesPath = os.path.join(output, 'species') + if not os.path.isdir(speciesPath): + os.makedirs(speciesPath) + saveOutputHTML(outputPath, model) + + +if __name__ == '__main__': + parser = argparse.ArgumentParser() + + parser.add_argument('chemkin', metavar='CHEMKIN', type=str, nargs=1, + help='the Chemkin input file to visualize') + parser.add_argument('dictionary', metavar='DICTIONARY', type=str, nargs=1, + help='the RMG species dictionary') + parser.add_argument('output', metavar='OUTPUT', type=str, nargs='?', default=None, + help='output directory, defaults to current directory') + parser.add_argument('-f', '--foreign', action='store_true', help='not an RMG generated Chemkin file') + + args = parser.parse_args() + + chemkin = os.path.abspath(args.chemkin[0]) + dictionary = os.path.abspath(args.dictionary[0]) + output = os.path.abspath(args.output[0]) if args.output is not None else os.getcwd() + foreign = args.foreign + + main(chemkin, dictionary, output, foreign) + From e07acde6962b947dd189b9c0444951e78fe87e1c Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 30 Mar 2017 13:49:26 -0400 Subject: [PATCH 09/58] Add documentation page for generateChemkinHTML.py script --- documentation/source/users/rmg/input.rst | 2 ++ .../users/rmg/modules/generateChemkinHTML.rst | 34 +++++++++++++++++++ .../source/users/rmg/modules/index.rst | 1 + 3 files changed, 37 insertions(+) create mode 100644 documentation/source/users/rmg/modules/generateChemkinHTML.rst diff --git a/documentation/source/users/rmg/input.rst b/documentation/source/users/rmg/input.rst index c54408f89e..c66c3f7e32 100644 --- a/documentation/source/users/rmg/input.rst +++ b/documentation/source/users/rmg/input.rst @@ -513,6 +513,8 @@ plese refer to the :class:`rmgpy.kinetics.Chebyshev` documentation. The number of pressures and temperature coefficents should always be smaller than the respective number of user-specified temperatures and pressures. +.. _miscellaneousoptions: + Miscellaneous Options ===================== diff --git a/documentation/source/users/rmg/modules/generateChemkinHTML.rst b/documentation/source/users/rmg/modules/generateChemkinHTML.rst new file mode 100644 index 0000000000..6437669c60 --- /dev/null +++ b/documentation/source/users/rmg/modules/generateChemkinHTML.rst @@ -0,0 +1,34 @@ +.. _generateChemkinHTML: + +******************* +HTML Chemkin Output +******************* + +The script, ``generateChemkinHTML.py``, will create a formatted HTML page displaying +all of the species and reactions in a given Chemkin file. Thermo and kinetics parameters +are also displayed, along with any comments if the Chemkin file was generated by RMG. + +This script gives the same output as turning on ``generateOutputHTML`` in the :ref:`options ` +section of the RMG input file. However, having using that setting can increase the +memory usage and computation time for large jobs, so this script provides an option +for generating the HTML file after job completion. + +To use this script, you need a Chemkin input file and an RMG species dictionary. +The syntax is as follows:: + + python importChemkinLibrary.py [-h, -f] CHEMKIN DICTIONARY [OUTPUT] + +Positional arguments:: + + CHEMKIN The path to the Chemkin file + DICTIONARY The path to the RMG dictionary file + OUTPUT Location to save the output files, defaults to the current directory + +Optional arguments:: + + -h, --help Show help message and exit + -f, --foreign Not an RMG generated Chemkin file + + +This method is also available to use with a web browser from the RMG website: `Convert Chemkin File `_. + diff --git a/documentation/source/users/rmg/modules/index.rst b/documentation/source/users/rmg/modules/index.rst index 67b13d107e..2655bfd817 100644 --- a/documentation/source/users/rmg/modules/index.rst +++ b/documentation/source/users/rmg/modules/index.rst @@ -11,6 +11,7 @@ otherwise. .. toctree:: :maxdepth: 1 + generateChemkinHTML diffModels mergeModels generateReactions From 1f9216d4c0456b8201b446ece7abbf3214afd4c4 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 30 Mar 2017 13:49:59 -0400 Subject: [PATCH 10/58] Update hyperlinks to RMG website tools --- documentation/source/users/rmg/modules/diffModels.rst | 2 +- documentation/source/users/rmg/modules/generateFluxDiagram.rst | 2 +- documentation/source/users/rmg/modules/generateReactions.rst | 2 +- documentation/source/users/rmg/modules/mergeModels.rst | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/documentation/source/users/rmg/modules/diffModels.rst b/documentation/source/users/rmg/modules/diffModels.rst index adfe73503a..eb47086665 100644 --- a/documentation/source/users/rmg/modules/diffModels.rst +++ b/documentation/source/users/rmg/modules/diffModels.rst @@ -24,5 +24,5 @@ Running the script without any optional flags looks like:: Output of each comparison is printed, and the method then produces a html file (``diff.html``) for easy viewing of the comparison. -This method is also available to use with a web browser from the RMG website: `Model Comparison Tool `_. +This method is also available to use with a web browser from the RMG website: `Model Comparison Tool `_. diff --git a/documentation/source/users/rmg/modules/generateFluxDiagram.rst b/documentation/source/users/rmg/modules/generateFluxDiagram.rst index ad04413549..389dab03a5 100644 --- a/documentation/source/users/rmg/modules/generateFluxDiagram.rst +++ b/documentation/source/users/rmg/modules/generateFluxDiagram.rst @@ -14,5 +14,5 @@ To use this method, you just need a completed RMG run. THe syntax is as follows where ``input.py`` is the input file for the completed RMG run. The program will use the automatically generated file structure to find the other necessary files to create the movie. -This method is also available to use with a web browser from the RMG website: `Generate Flux Diagram `_. +This method is also available to use with a web browser from the RMG website: `Generate Flux Diagram `_. diff --git a/documentation/source/users/rmg/modules/generateReactions.rst b/documentation/source/users/rmg/modules/generateReactions.rst index 7bc56f4c90..caf031784e 100644 --- a/documentation/source/users/rmg/modules/generateReactions.rst +++ b/documentation/source/users/rmg/modules/generateReactions.rst @@ -17,5 +17,5 @@ for RMG to generate reactions between. An example file is placed in ``$RMGPy/ex This method will produce an ``output.html`` file in the directory of ``input.py`` which contains the all the reactions produced between the species. -This method is also available to use with a web browser from the RMG website: `Populate Reactions `_. +This method is also available to use with a web browser from the RMG website: `Populate Reactions `_. diff --git a/documentation/source/users/rmg/modules/mergeModels.rst b/documentation/source/users/rmg/modules/mergeModels.rst index 5461722c5f..9dd56dda2f 100644 --- a/documentation/source/users/rmg/modules/mergeModels.rst +++ b/documentation/source/users/rmg/modules/mergeModels.rst @@ -20,5 +20,5 @@ Running this method will create a new species dictionary (species_dictionary.txt and chemkin input file (chem.inp) in the parent directory of the terminal. -This method is also available to use with a web browser from the RMG website: `Model Merge Tool `_. +This method is also available to use with a web browser from the RMG website: `Model Merge Tool `_. From a19386b9bf34ed9b04df60d2c905eed946857a4c Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 10 Mar 2017 12:03:37 -0500 Subject: [PATCH 11/58] Changed assertion message We're checking that the index number is unique, but the message suggested that the reaction isn't unique. --- rmgpy/data/kinetics/library.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/data/kinetics/library.py b/rmgpy/data/kinetics/library.py index 1081bec500..71fa923f8e 100644 --- a/rmgpy/data/kinetics/library.py +++ b/rmgpy/data/kinetics/library.py @@ -294,7 +294,7 @@ def loadEntry(self, # if not rxn.isBalanced(): # raise DatabaseError('Reaction {0} in kinetics library {1} was not balanced! Please reformulate.'.format(rxn, self.label)) # label = str(rxn) - assert index not in self.entries, "Reaction {0} already present!".format(label) + assert index not in self.entries, "Index of reaction {0} is not unique!".format(label) self.entries[index] = Entry( index = index, label = label, From cdf8029674072cb99089180a72e8abee4348b64c Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 12 Apr 2017 14:51:19 -0400 Subject: [PATCH 12/58] Add Comment Stating that Annotated Chemkin File is Necessary Comment added above line. Undo Change to Python version in localUncertainty The last commit erroneously changed the python version in the script. --- ipython/localUncertainty.ipynb | 2 ++ 1 file changed, 2 insertions(+) diff --git a/ipython/localUncertainty.ipynb b/ipython/localUncertainty.ipynb index 2e3cc1e502..af43243e86 100644 --- a/ipython/localUncertainty.ipynb +++ b/ipython/localUncertainty.ipynb @@ -34,6 +34,8 @@ "outputs": [], "source": [ "# Define the CHEMKIN and Dictionary file paths. This is a reduced phenyldodecane (PDD) model.\n", + "\n", + "# Must use annotated chemkin file\n", "chemkinFile = 'uncertainty/chem_annotated.inp'\n", "dictFile = 'uncertainty/species_dictionary.txt'\n", "\n", From 47de6ad03bb4c1afeedbae51684eb3c990b7da30 Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Mon, 13 Mar 2017 16:32:44 -0400 Subject: [PATCH 13/58] Allow users to input lists of strings for reactionLibraries This PR converts a lists of reaction libraries strings to the `('text',False)` tuples in the `rmgpy/rmg/input.py/database` method. This allows more intuitive input files to be written and used. --- documentation/source/users/rmg/input.rst | 5 ++++- rmgpy/rmg/input.py | 11 +++++++++++ 2 files changed, 15 insertions(+), 1 deletion(-) diff --git a/documentation/source/users/rmg/input.rst b/documentation/source/users/rmg/input.rst index c66c3f7e32..4acf2cdc89 100644 --- a/documentation/source/users/rmg/input.rst +++ b/documentation/source/users/rmg/input.rst @@ -82,7 +82,10 @@ are to be used in addition to the Glarborg C3 library:: reactionLibraries = [('Glarborg/C3',False)], The keyword False/True permits user to append all unused reactions (= kept in the edge) from this library to the chemkin file. -True means those reactions will be appended. +True means those reactions will be appended. Using just the string inputs would lead to +a default value of `False`. In the previous example, this would look like:: + + reactionLibraries = ['Glarborg/C3'], The reaction libraries are stored in :file:`$RMG-database/input/kinetics/libraries/` and the `Location:` should be specified relative to this path. diff --git a/rmgpy/rmg/input.py b/rmgpy/rmg/input.py index 93c0cb9fae..f14311c3e5 100644 --- a/rmgpy/rmg/input.py +++ b/rmgpy/rmg/input.py @@ -74,6 +74,17 @@ def database( rmg.databaseDirectory = settings['database.directory'] rmg.thermoLibraries = thermoLibraries or [] rmg.transportLibraries = transportLibraries + # Modify reactionLibraries if the user didn't specify tuple input + if reactionLibraries: + index = 0 + while index < len(reactionLibraries): + if isinstance(reactionLibraries[index],tuple): + pass + elif isinstance(reactionLibraries[index],str): + reactionLibraries[index] = (reactionLibraries[index], False) + else: + raise TypeError('reaction libraries must be input as tuples or strings') + index += 1 rmg.reactionLibraries = reactionLibraries or [] rmg.seedMechanisms = seedMechanisms or [] rmg.statmechLibraries = frequenciesLibraries or [] From 9f7ebe2e4dfd53f636c4d74f7abd94fdd1d3a3e2 Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Wed, 5 Apr 2017 17:00:03 -0400 Subject: [PATCH 14/58] added unittests for database input method --- rmgpy/rmg/input.py | 10 ++++- rmgpy/rmg/inputTest.py | 95 ++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 104 insertions(+), 1 deletion(-) create mode 100644 rmgpy/rmg/inputTest.py diff --git a/rmgpy/rmg/input.py b/rmgpy/rmg/input.py index f14311c3e5..78d295b87c 100644 --- a/rmgpy/rmg/input.py +++ b/rmgpy/rmg/input.py @@ -358,6 +358,14 @@ def generatedSpeciesConstraints(**kwargs): ################################################################################ +def setGlobalRMG(rmg0): + """ + sets the global variable rmg to rmg0. This is used to allow for unittesting + of above methods + """ + global rmg + rmg = rmg0 + def readInputFile(path, rmg0): """ Read an RMG input file at `path` on disk into the :class:`RMG` object @@ -377,7 +385,7 @@ def readInputFile(path, rmg0): logging.info(f.read()) f.seek(0)# return to beginning of file - rmg = rmg0 + setGlobalRMG(rmg0) rmg.reactionModel = CoreEdgeReactionModel() rmg.initialSpecies = [] rmg.reactionSystems = [] diff --git a/rmgpy/rmg/inputTest.py b/rmgpy/rmg/inputTest.py new file mode 100644 index 0000000000..e52bc79c6e --- /dev/null +++ b/rmgpy/rmg/inputTest.py @@ -0,0 +1,95 @@ +#!/usr/bin/python +# -*- coding: utf-8 -*- + +################################################################################ +# +# RMG - Reaction Mechanism Generator +# +# Copyright (c) 2002-2017 Prof. William H. Green (whgreen@mit.edu) and the +# RMG Team (rmg_dev@mit.edu) +# +# Permission is hereby granted, free of charge, to any person obtaining a +# copy of this software and associated documentation files (the 'Software'), +# to deal in the Software without restriction, including without limitation +# the rights to use, copy, modify, merge, publish, distribute, sublicense, +# and/or sell copies of the Software, and to permit persons to whom the +# Software is furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included in +# all copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER +# DEALINGS IN THE SOFTWARE. +# +################################################################################ + +import unittest + +from rmgpy.rmg.main import RMG +from rmgpy.rmg import input as inp + +################################################### + +def setUpModule(self): + """ + A method that is run before the class. + """ + # set-up RMG object and get global rmg object in input.py file + # so methods can be tested + global rmg + rmg = RMG() + inp.setGlobalRMG(rmg) + +def tearDownModule(self): + # remove RMG object + global rmg + rmg = None + +class TestInputDatabase(unittest.TestCase): + """ + Contains unit tests rmgpy.rmg.input.database + """ + + def tearDown(self): + # remove the reactionLibraries value + global rmg + rmg.reactionLibraries = None + + def testImportingDatabaseReactionLibrariesFromString(self): + """ + Test that we can import Reaction Libraries using the non-tuple form. + """ + global rmg + # add database properties to RMG + inp.database(reactionLibraries=['test']) + self.assertIsInstance(rmg.reactionLibraries[0], tuple) + self.assertFalse(rmg.reactionLibraries[0][1]) + + def testImportingDatabaseReactionLibrariesFromFalseTuple(self): + """ + Test that we can import Reaction Libraries using the Tuple False form. + """ + global rmg + # add database properties to RMG + inp.database(reactionLibraries=[('test',False)]) + self.assertIsInstance(rmg.reactionLibraries[0], tuple) + self.assertFalse(rmg.reactionLibraries[0][1]) + + def testImportingDatabaseReactionLibrariesFromTrueTuple(self): + """ + Test that we can import Reaction Libraries using the Tuple True form. + """ + global rmg + # add database properties to RMG + inp.database(reactionLibraries=[('test',True)]) + self.assertIsInstance(rmg.reactionLibraries[0], tuple) + self.assertTrue(rmg.reactionLibraries[0][1]) + + +if __name__ == '__main__': + unittest.main() From c06483e702bcf0a52e3cee29ae65fb70e8fddd2a Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Thu, 6 Apr 2017 10:54:34 -0400 Subject: [PATCH 15/58] modified verbose input file with new instructions --- examples/rmg/commented/input.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/examples/rmg/commented/input.py b/examples/rmg/commented/input.py index 446be58922..af41185933 100644 --- a/examples/rmg/commented/input.py +++ b/examples/rmg/commented/input.py @@ -7,8 +7,11 @@ thermoLibraries = ['BurkeH2O2','primaryThermoLibrary','DFT_QCI_thermo','CBS_QB3_1dHR'], #overrides RMG kinetics estimation if needed in the core of RMG. #list of libraries found at http://rmg.mit.edu/database/kinetics/libraries/ - #input each library as a ('library_name',True/False) where a True means that all - #unused reactions will be automatically added to the chemkin file + #libraries can be input as either a string or tuple of form ('library_name',True/False) + #where a `True` indicates that all unused reactions will be automatically added + #to the chemkin file at the end of the simulation. Placing just string values + #defaults the tuple to `False`. The string input is sufficient in almost + #all situations reactionLibraries = [], #seed mechanisms are reactionLibraries that are forced into the initial mechanism #in addition to species listed in this input file. From 50496c02d855a4a50168ff22897561cdcc72cc50 Mon Sep 17 00:00:00 2001 From: Kehang Han Date: Tue, 18 Apr 2017 13:43:54 -0400 Subject: [PATCH 16/58] add example entry for reactionLibraries --- examples/rmg/commented/input.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/rmg/commented/input.py b/examples/rmg/commented/input.py index af41185933..99e579826d 100644 --- a/examples/rmg/commented/input.py +++ b/examples/rmg/commented/input.py @@ -12,7 +12,7 @@ #to the chemkin file at the end of the simulation. Placing just string values #defaults the tuple to `False`. The string input is sufficient in almost #all situations - reactionLibraries = [], + reactionLibraries = [('C3', False)], #seed mechanisms are reactionLibraries that are forced into the initial mechanism #in addition to species listed in this input file. #This is helpful for reducing run time for species you know will appear in From db810de95af0c1144987a3217a6c75840f85f72f Mon Sep 17 00:00:00 2001 From: MarkGoldman Date: Fri, 17 Mar 2017 14:35:32 -0400 Subject: [PATCH 17/58] added tests for rmgpy.rmg.main tested that RMG.execute returns a model with more species and reactions than originally input, and tested that adding cantera file works and raises exceptions as expected --- rmgpy/rmg/mainTest.py | 298 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 298 insertions(+) create mode 100644 rmgpy/rmg/mainTest.py diff --git a/rmgpy/rmg/mainTest.py b/rmgpy/rmg/mainTest.py new file mode 100644 index 0000000000..91112ced2c --- /dev/null +++ b/rmgpy/rmg/mainTest.py @@ -0,0 +1,298 @@ +#!/usr/bin/python +# -*- coding: utf-8 -*- + +################################################################################ +# +# RMG - Reaction Mechanism Generator +# +# Copyright (c) 2002-2010 Prof. William H. Green (whgreen@mit.edu) and the +# RMG Team (rmg_dev@mit.edu) +# +# Permission is hereby granted, free of charge, to any person obtaining a +# copy of this software and associated documentation files (the 'Software'), +# to deal in the Software without restriction, including without limitation +# the rights to use, copy, modify, merge, publish, distribute, sublicense, +# and/or sell copies of the Software, and to permit persons to whom the +# Software is furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included in +# all copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER +# DEALINGS IN THE SOFTWARE. +# +################################################################################ + +import os +import unittest +import shutil + +from rmgpy.chemkin import loadChemkinFile + +from main import RMG +from rmgpy.data.rmg import RMGDatabase +from rmgpy import getPath +################################################### + +originalPath = getPath() + +class TestMain(unittest.TestCase): + + def setUp(self): + self.dir_name = 'temp_dir_for_testing' + os.chdir(originalPath) + os.mkdir(self.dir_name) + os.chdir(self.dir_name) + inputFile = """ +database( + thermoLibraries = ['primaryThermoLibrary'], + reactionLibraries = [], + seedMechanisms = [], + kineticsDepositories = ['training'], + kineticsFamilies = ['R_Recombination'], + kineticsEstimator = 'rate rules', +) +species( + label='ethane', + reactive=True, + structure=SMILES("CC"), +) +simpleReactor( + temperature=(1350,'K'), + pressure=(1.0,'bar'), + initialMoleFractions={ + "ethane": 1.0, + }, + terminationConversion={ + 'ethane': 0.000000000001, + }, + terminationTime=(1e6,'s'), +) +model( + toleranceKeepInEdge=0.0, + toleranceMoveToCore=0.2, + toleranceInterruptSimulation=0.2, +) +options( + units='si', + saveRestartPeriod=None, + generateOutputHTML=False, + generatePlots=False, + saveEdgeSpecies=False, + saveSimulationProfiles=False, +) + """ + + f = open('input.py','w') + f.write(inputFile) + f.close() + + self.rmg = RMG(inputFile=os.path.join(os.getcwd(), 'input.py'), outputDirectory=os.getcwd()) + + def tearDown(self): + os.chdir(originalPath) + shutil.rmtree(self.dir_name) + # go back to the main RMG-Py directory + os.chdir('..') + + def testRMGExecute(self): + """ + This example is to test if RMG.execute increases the core reactions + """ + + self.rmg.execute() + self.assertIsInstance(self.rmg.database, RMGDatabase) + self.assertTrue(self.rmg.done) + self.assertTrue(len(self.rmg.reactionModel.core.reactions) > 0) + self.assertTrue(len(self.rmg.reactionModel.core.species) > 1) + self.assertTrue(len(self.rmg.reactionModel.edge.reactions) > 0) + self.assertTrue(len(self.rmg.reactionModel.edge.species) > 0) + + def testMakeCanteraInputFile(self): + """ + This tests to ensure that a usable cantera input file is created + """ + + self.rmg.execute() + + import cantera as ct + + outName = os.path.join(self.rmg.outputDirectory, 'cantera') + files = os.listdir(outName) + for f in files: + if '.cti' in f: + try: + ct.Solution(os.path.join(outName, f)) + except: + self.assertTrue(False, 'The output cantera file is not loadable in cantera') + +class TestCanteraOutput(unittest.TestCase): + + def setUp(self): + self.chemkin_files={"""ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /18.000/ + N + +END + +SPECIES + ethane(1) + CH3(4) +END + +THERM ALL + 300.000 1000.000 5000.000 + +ethane(1) H 6 C 2 G100.000 5000.000 954.52 1 + 4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2 +-1.27217823E+04-3.61762003E+00 3.78032308E+00-3.24248354E-03 5.52375224E-05 3 +-6.38573917E-08 2.28633835E-11-1.16203404E+04 5.21037799E+00 4 + +CH3(4) H 3 C 1 G100.000 5000.000 1337.62 1 + 3.54144859E+00 4.76788187E-03-1.82149144E-06 3.28878182E-10-2.22546856E-14 2 + 1.62239622E+04 1.66040083E+00 3.91546822E+00 1.84153688E-03 3.48743616E-06 3 +-3.32749553E-09 8.49963443E-13 1.62856393E+04 3.51739246E-01 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +CH3(4)+CH3(4)=ethane(1) 8.260e+17 -1.400 1.000 + +END +""": True, +"""ELEMENTS + CI /13.003/ + O + OI /18.000/ + N + +END + +SPECIES + ethane(1) + CH3(4) +END + +THERM ALL + 300.000 1000.000 5000.000 + +ethane(1) H 6 C 2 G100.000 5000.000 954.52 1 + 4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2 +-1.27217823E+04-3.61762003E+00 3.78032308E+00-3.24248354E-03 5.52375224E-05 3 +-6.38573917E-08 2.28633835E-11-1.16203404E+04 5.21037799E+00 4 + +CH3(4) H 3 C 1 G100.000 5000.000 1337.62 1 + 3.54144859E+00 4.76788187E-03-1.82149144E-06 3.28878182E-10-2.22546856E-14 2 + 1.62239622E+04 1.66040083E+00 3.91546822E+00 1.84153688E-03 3.48743616E-06 3 +-3.32749553E-09 8.49963443E-13 1.62856393E+04 3.51739246E-01 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +CH3(4)+CH3(4)=ethane(1) 8.260e+17 -1.400 1.000 + +END +""": False, +"""ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /18.000/ + N + +END + +SPECIES + ethane(1) + CH3(4) +END + +THERM ALL + 300.000 1000.000 5000.000 + +ethane(1) H 6 C 2 G100.000 5000.000 954.52 1 + 4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2 +-1.27217823E+04-3.61762003E+00 3.78032308E+00-3.24248354E-03 5.52375224E-05 3 +-6.38573917E-08 2.28633835E-11-1.16203404E+04 5.21037799E+00 4 + +END + +REACTIONS KCAL/MOLE MOLES + +CH3(4)+CH3(4)=ethane(1) 8.260e+17 -1.400 1.000 + +END +""": False, + } + self.rmg = RMG() + self.dir_name = 'temp_dir_for_testing' + self.rmg.outputDirectory = os.path.join(originalPath, self.dir_name) + + self.tran_dat = ''' +! Species Shape LJ-depth LJ-diam DiplMom Polzblty RotRelaxNum Data +! Name Index epsilon/k_B sigma mu alpha Zrot Source +ethane(1) 2 252.301 4.302 0.000 0.000 1.500 ! GRI-Mech +CH3(4) 2 144.001 3.800 0.000 0.000 0.000 ! GRI-Mech + ''' + + def tearDown(self): + os.chdir(originalPath) + # try to remove the tree. If testChemkinToCanteraConversion properly + # ran, the files should already be removed. + try: + shutil.rmtree(self.dir_name) + except OSError: + pass + # go back to the main RMG-Py directory + os.chdir('..') + + def testChemkinToCanteraConversion(self): + """ + Tests that good and bad chemkin files raise proper exceptions + """ + + from cantera.ck2cti import InputParseError + + for ck_input, works in self.chemkin_files.items(): + os.chdir(originalPath) + os.mkdir(self.dir_name) + os.chdir(self.dir_name) + + f = open('chem001.inp','w') + f.write(ck_input) + f.close() + + f = open('tran.dat','w') + f.write(self.tran_dat) + f.close() + + if works: + self.rmg.generateCanteraFiles(os.path.join(os.getcwd(),'chem001.inp')) + else: + with self.assertRaises(InputParseError): + self.rmg.generateCanteraFiles(os.path.join(os.getcwd(),'chem001.inp')) + + # clean up + os.chdir(originalPath) + shutil.rmtree(self.dir_name) + \ No newline at end of file From 079edf9e8352fa03eb8d0442424b5208d101a4a3 Mon Sep 17 00:00:00 2001 From: KEHANG Date: Tue, 18 Apr 2017 14:26:35 -0400 Subject: [PATCH 18/58] update demo example chemkin files for parseSource ipynb --- ipython/data/parseSource/chem_annotated.inp | 4922 +++++++++-------- ipython/data/parseSource/input.py | 71 + .../data/parseSource/species_dictionary.txt | 661 +-- 3 files changed, 2771 insertions(+), 2883 deletions(-) create mode 100644 ipython/data/parseSource/input.py diff --git a/ipython/data/parseSource/chem_annotated.inp b/ipython/data/parseSource/chem_annotated.inp index 64e7d6d8c7..5f26db9422 100644 --- a/ipython/data/parseSource/chem_annotated.inp +++ b/ipython/data/parseSource/chem_annotated.inp @@ -1,10 +1,25 @@ -ELEMENTS H C O N Ne Ar He Si S Cl END +ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /18.000/ + N + Ne + Ar + He + Si + S + Cl +END SPECIES + N2 ! N2 Ar ! Ar He ! He Ne ! Ne - N2 ! N2 ethane(1) ! ethane(1) O(2) ! O(2) H2(3) ! H2(3) @@ -38,46 +53,6 @@ SPECIES CH2CHO(31) ! CH2CHO(31) CH3CHO(32) ! CH3CHO(32) C3H8(33) ! C3H8(33) - aC3H5(34) ! aC3H5(34) - C3H4a(35) ! C3H4a(35) - prod_1(36) ! prod_1(36) - prod_2(37) ! prod_2(37) - prod_3(38) ! prod_3(38) - iC4H7(39) ! iC4H7(39) - prod_6(40) ! prod_6(40) - prod_4(41) ! prod_4(41) - prod_5(42) ! prod_5(42) - C3H4p(43) ! C3H4p(43) - prod_7(44) ! prod_7(44) - prod_8(45) ! prod_8(45) - prod_9(46) ! prod_9(46) - C7H11(47) ! prod_10(47) - C7H11(48) ! prod_11(48) - C7H10(49) ! prod_12(49) - BD2YL(50) ! BD2YL(50) - C7H9(51) ! prod_13(51) - C7H9(52) ! prod_14(52) - C7H8(53) ! prod_15(53) - C7H9(54) ! prod_16(54) - C7H9(55) ! prod_17(55) - C7H8(56) ! prod_18(56) - C6H9(57) ! prod_19(57) - C7H11(58) ! prod_20(58) - C5H7(59) ! prod_21(59) - C5H7(60) ! prod_22(60) - CPD(61) ! CPD(61) - C3H3(62) ! C3H3(62) - C5H5(63) ! prod_23(63) - C5H5(64) ! prod_24(64) - CPDyl(65) ! CPDyl(65) - C6H7(66) ! prod_25(66) - C6H7(67) ! prod_26(67) - C6H7(68) ! meCPDyl(68) - C6H7(69) ! prod_27(69) - C6H7(70) ! prod_28(70) - C6H7(71) ! prod_29(71) - C6H7(72) ! prod_30(72) - C6H7(73) ! prod_33(73) END @@ -86,532 +61,229 @@ THERM ALL 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary -Ar Ar1 G200.000 6000.000 1000.00 1 +N2 N 2 G 200.000 6000.000 1000.00 1 + 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 +-9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 + 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 + +! Thermo library: primaryThermoLibrary +Ar Ar 1 G 200.000 6000.000 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.37967000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967000E+00 4 ! Thermo library: primaryThermoLibrary -He He1 G200.000 6000.000 1000.00 1 +He He 1 G 200.000 6000.000 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 9.28724000E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28724000E-01 4 ! Thermo library: primaryThermoLibrary -Ne Ne1 G200.000 6000.000 1000.00 1 +Ne Ne 1 G 200.000 6000.000 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 -! Thermo library: primaryThermoLibrary -N2 N 2 G200.000 6000.000 1000.00 1 - 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 --9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 - 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 - ! Thermo group additivity estimation: group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) -ethane(1) C 2 H 6 G100.000 5000.000 954.51 1 - 4.58983187E+00 1.41507736E-02-4.75962123E-06 8.60294203E-10-6.21716587E-14 2 --1.27217658E+04-3.61739444E+00 3.78033498E+00-3.24262919E-03 5.52380557E-05 3 --6.38581159E-08 2.28637063E-11-1.16203409E+04 5.21033567E+00 4 +ethane(1) H 6C 2 G 100.000 5000.000 954.52 1 + 4.58988896E+00 1.41506750E-02-4.75956384E-06 8.60280543E-10-6.21705194E-14 2 +-1.27217893E+04-3.61771500E+00 3.78031807E+00-3.24242222E-03 5.52372979E-05 3 +-6.38570868E-08 2.28632477E-11-1.16203402E+04 5.21039581E+00 4 ! Thermo library: primaryThermoLibrary -O(2) O 1 G100.000 5000.000 4563.27 1 - 2.50166659E+00-1.43051434E-06 4.60249725E-10-6.57825717E-14 3.52412298E-18 2 - 2.92286915E+04 4.08043797E+00 2.50000000E+00-1.91242771E-12 2.45328669E-15 3 --1.02376750E-18 1.31368730E-22 2.92302441E+04 4.09104286E+00 4 +O(2) O 1 G 100.000 5000.000 4383.16 1 + 2.50003447E+00-3.04996987E-08 1.01101187E-11-1.48796738E-15 8.20356170E-20 2 + 2.92302130E+04 4.09082457E+00 2.50000000E+00-2.38914167E-13 3.12709494E-16 3 +-1.33367320E-19 1.74989654E-23 2.92302441E+04 4.09104286E+00 4 ! Thermo library: primaryThermoLibrary -H2(3) H 2 G100.000 5000.000 1959.08 1 - 2.78816342E+00 5.87644072E-04 1.59008952E-07-5.52736086E-11 4.34308841E-15 2 --5.96142848E+02 1.12746935E-01 3.43536414E+00 2.12710153E-04-2.78624589E-07 3 - 3.40266811E-10-7.76031117E-14-1.03135984E+03-3.90841741E+00 4 +H2(3) H 2 G 100.000 5000.000 1959.07 1 + 2.78818815E+00 5.87611948E-04 1.59023990E-07-5.52766269E-11 4.34330841E-15 2 +-5.96157437E+02 1.12600366E-01 3.43536390E+00 2.12712208E-04-2.78629248E-07 3 + 3.40270465E-10-7.76040165E-14-1.03135983E+03-3.90841650E+00 4 ! Thermo library: primaryThermoLibrary -H(4) H 1 G100.000 5000.000 4563.27 1 - 2.50166659E+00-1.43051434E-06 4.60249725E-10-6.57825717E-14 3.52412298E-18 2 - 2.54726651E+04-4.55577786E-01 2.50000000E+00-1.91242771E-12 2.45328669E-15 3 --1.02376750E-18 1.31368730E-22 2.54742178E+04-4.44972898E-01 4 +H(4) H 1 G 100.000 5000.000 4383.16 1 + 2.50003447E+00-3.04996987E-08 1.01101187E-11-1.48796738E-15 8.20356170E-20 2 + 2.54741866E+04-4.45191184E-01 2.50000000E+00-2.38914167E-13 3.12709494E-16 3 +-1.33367320E-19 1.74989654E-23 2.54742178E+04-4.44972897E-01 4 ! Thermo library: primaryThermoLibrary -OH(5) H 1 O 1 G100.000 5000.000 1145.75 1 - 3.07193980E+00 6.04015713E-04-1.39783018E-08-2.13446076E-11 2.48065640E-15 2 - 3.57938677E+03 4.57800016E+00 3.51456804E+00 2.92773498E-05-5.32163319E-07 3 - 1.01949022E-09-3.85945156E-13 3.41425420E+03 2.10434883E+00 4 +OH(5) H 1O 1 G 100.000 5000.000 1145.75 1 + 3.07194309E+00 6.04010389E-04-1.39753452E-08-2.13452867E-11 2.48071154E-15 2 + 3.57938529E+03 4.57798140E+00 3.51456759E+00 2.92824084E-05-5.32179734E-07 3 + 1.01950960E-09-3.85952576E-13 3.41425422E+03 2.10435046E+00 4 ! Thermo group additivity estimation: group(Os-OsH) + gauche(Os(RR)) + other(R) + group(Os-OsH) + gauche(Os(RR)) + other(R) + radical(HOOJ) -HO2(6) H 1 O 2 G100.000 5000.000 932.15 1 - 3.21023935E+00 3.67941856E-03-1.27701493E-06 2.18045069E-10-1.46337776E-14 2 --9.10368814E+02 8.18291444E+00 4.04594462E+00-1.73464464E-03 1.03766401E-05 3 --1.02202360E-08 3.34907846E-12-9.86754234E+02 4.63581384E+00 4 +HO2(6) H 1O 2 G 100.000 5000.000 932.13 1 + 3.21021566E+00 3.67945976E-03-1.27703908E-06 2.18050842E-10-1.46342606E-14 2 +-9.10359153E+02 8.18304721E+00 4.04595236E+00-1.73474042E-03 1.03769964E-05 3 +-1.02207286E-08 3.34930236E-12-9.86754563E+02 4.63578639E+00 4 ! Thermo library: primaryThermoLibrary -O2(7) O 2 G100.000 5000.000 1074.55 1 - 3.15382077E+00 1.67804377E-03-7.69974274E-07 1.51275471E-10-1.08782421E-14 2 --1.04081726E+03 6.16755854E+00 3.53732244E+00-1.21571656E-03 5.31620282E-06 3 --4.89446469E-09 1.45846273E-12-1.03858849E+03 4.68368180E+00 4 +O2(7) O 2 G 100.000 5000.000 1074.56 1 + 3.15382423E+00 1.67803805E-03-7.69971040E-07 1.51274718E-10-1.08781804E-14 2 +-1.04081877E+03 6.16753895E+00 3.53732181E+00-1.21570934E-03 5.31617840E-06 3 +-4.89443441E-09 1.45845049E-12-1.03858846E+03 4.68368405E+00 4 ! Thermo group additivity estimation: group(Os-OsH) + gauche(Os(RR)) + other(R) + group(Os-OsH) + gauche(Os(RR)) + other(R) -H2O2(8) H 2 O 2 G100.000 5000.000 908.87 1 - 5.41578744E+00 2.61008075E-03-4.39891651E-07 4.91086730E-11-3.35187902E-15 2 --1.83029525E+04-4.02248376E+00 3.73135815E+00 3.35070798E-03 9.35033486E-06 3 --1.52099663E-08 6.41585465E-12-1.77211708E+04 5.45910791E+00 4 +H2O2(8) H 2O 2 G 100.000 5000.000 908.88 1 + 5.41580241E+00 2.61005447E-03-4.39876151E-07 4.91049517E-11-3.35156659E-15 2 +-1.83029585E+04-4.02256755E+00 3.73135272E+00 3.35077597E-03 9.35007773E-06 3 +-1.52096038E-08 6.41568636E-12-1.77211706E+04 5.45912711E+00 4 -! Thermo library: primaryThermoLibrary + radical(CJ3) -CH(9) C 1 H 1 G100.000 5000.000 1260.74 1 - 3.26553953E+00 2.29802890E-04 1.03511042E-07-7.93822825E-12-2.40394362E-16 2 - 7.05274319E+04 3.38007948E+00 4.17630358E+00-3.39736167E-03 5.29654094E-06 3 --3.21797659E-09 7.28310223E-13 7.03564002E+04-9.92389058E-01 4 +! Thermo library: primaryThermoLibrary + radical(Cs_P) +CH(9) H 1C 1 G 100.000 5000.000 926.51 1 + 2.33971285E+00 1.75861493E-03-8.02936241E-07 1.40462079E-10-8.47535508E-15 2 + 7.56507591E+04 1.13255563E+01 4.11489007E+00-3.61134141E-04-6.34709328E-06 3 + 1.05884266E-08-4.57040797E-12 7.50838551E+04 1.61267257E+00 4 ! Thermo group additivity estimation: group(Ct-CtCs) + other(R) + group(Os-CsCs) + other(R) -CO(10) C 1 O 1 G100.000 5000.000 884.77 1 - 2.88130006E+00 2.31664904E-03-4.40151132E-07 4.75632912E-11-2.78281913E-15 2 - 1.17345328E+03-9.65830507E+00 3.66965340E+00-5.50952627E-03 2.00537966E-05 3 --2.08390804E-08 7.43737819E-12 1.20077063E+03-1.24224047E+01 4 +CO(10) C 1O 1 G 100.000 5000.000 1116.88 1 + 1.33477706E+00 4.81707287E-03-1.66818523E-06 2.61888479E-10-1.58768673E-14 2 + 1.51842350E+03-8.57666494E-01 3.68067269E+00-3.58444259E-03 9.61515911E-06 3 +-6.47307949E-09 1.49164804E-12 9.94401243E+02-1.24345945E+01 4 ! Thermo library: primaryThermoLibrary -CH2(11) C 1 H 2 G100.000 5000.000 1104.56 1 - 3.14983429E+00 2.96674181E-03-9.76055366E-07 1.54115162E-10-9.50337108E-15 2 - 4.60581389E+04 4.77807433E+00 4.01192396E+00-1.54979585E-04 3.26298064E-06 3 --2.40422065E-09 5.69497558E-13 4.58676802E+04 5.33200179E-01 4 +CH2(11) H 2C 1 G 100.000 5000.000 1104.64 1 + 3.14983343E+00 2.96674338E-03-9.76056319E-07 1.54115396E-10-9.50339103E-15 2 + 4.60581392E+04 4.77807908E+00 4.01192378E+00-1.54977785E-04 3.26297575E-06 3 +-2.40421587E-09 5.69496019E-13 4.58676802E+04 5.33200860E-01 4 ! Thermo group additivity estimation: group(Cds-OdHH) + other(R) + group(Od-Cd) + other(R) + radical(HCdsJO) -HCO(12) C 1 H 1 O 1 G100.000 5000.000 1565.73 1 - 4.61872303E+00 5.04448345E-03-4.39236693E-06 9.73273643E-10-7.07429496E-14 2 - 2.78747595E+03-2.22992132E+00 4.35601790E+00-3.47084933E-03 1.25663602E-05 3 --9.99483779E-09 2.27887171E-12 3.99577066E+03 2.75113582E+00 4 +HCO(12) H 1C 1O 1 G 100.000 5000.000 1565.70 1 + 4.61830370E+00 5.04508265E-03-4.39266994E-06 9.73338388E-10-7.07479166E-14 2 + 2.78769631E+03-2.22747961E+00 4.35603138E+00-3.47097969E-03 1.25667037E-05 3 +-9.99515708E-09 2.27896637E-12 3.99576998E+03 2.75108526E+00 4 ! Thermo library: primaryThermoLibrary -CH2(S)(13) C 1 H 2 G100.000 5000.000 1442.36 1 - 2.62648352E+00 3.94761520E-03-1.49923406E-06 2.54537562E-10-1.62954594E-14 2 - 5.06917484E+04 6.78373577E+00 4.10264323E+00-1.44067893E-03 5.45067552E-06 3 --3.58000684E-09 7.56188477E-13 5.04005785E+04-4.11763893E-01 4 +CH2(S)(13) H 2C 1 G 100.000 5000.000 1442.37 1 + 2.62649142E+00 3.94760353E-03-1.49922800E-06 2.54536241E-10-1.62953563E-14 2 + 5.06917444E+04 6.78369005E+00 4.10264285E+00-1.44067511E-03 5.45066490E-06 3 +-3.57999632E-09 7.56185145E-13 5.04005785E+04-4.11762482E-01 4 ! Thermo library: primaryThermoLibrary + radical(CH3) -CH3(14) C 1 H 3 G100.000 5000.000 1337.62 1 - 3.54144793E+00 4.76788289E-03-1.82149198E-06 3.28878302E-10-2.22546951E-14 2 - 1.62239626E+04 1.66040468E+00 3.91546826E+00 1.84153641E-03 3.48743756E-06 3 --3.32749700E-09 8.49963938E-13 1.62856393E+04 3.51739076E-01 4 +CH3(14) H 3C 1 G 100.000 5000.000 1337.62 1 + 3.54143812E+00 4.76789782E-03-1.82149991E-06 3.28880063E-10-2.22548343E-14 2 + 1.62239673E+04 1.66046111E+00 3.91546894E+00 1.84152941E-03 3.48745804E-06 3 +-3.32751847E-09 8.49971176E-13 1.62856393E+04 3.51736601E-01 4 ! Thermo group additivity estimation: group(Cds-OdHH) + other(R) + group(Od-Cd) + other(R) -CH2O(15) C 1 H 2 O 1 G100.000 5000.000 1402.28 1 - 3.17998023E+00 9.55594710E-03-6.27299411E-06 1.33554065E-09-9.68406708E-14 2 --1.50752410E+04 4.31059821E+00 4.32289428E+00-5.06325488E-03 2.15155105E-05 3 --1.76520951E-08 4.31813541E-12-1.42789564E+04 2.39243158E+00 4 +CH2O(15) H 2C 1O 1 G 100.000 5000.000 1402.28 1 + 3.17993129E+00 9.55602022E-03-6.27303240E-06 1.33554906E-09-9.68413299E-14 2 +-1.50752166E+04 4.31088080E+00 4.32289696E+00-5.06328228E-03 2.15155882E-05 3 +-1.76521737E-08 4.31816089E-12-1.42789565E+04 2.39242162E+00 4 ! Thermo library: primaryThermoLibrary -CH4(16) C 1 H 4 G100.000 5000.000 1084.12 1 - 9.08271814E-01 1.14540758E-02-4.57173261E-06 8.29190356E-10-5.66313818E-14 2 --9.71997711E+03 1.39930599E+01 4.20541418E+00-5.35556145E-03 2.51122855E-05 3 --2.13762338E-08 5.97521914E-12-1.01619433E+04-9.21275472E-01 4 +CH4(16) H 4C 1 G 100.000 5000.000 1084.14 1 + 9.08329295E-01 1.14539810E-02-4.57167921E-06 8.29177951E-10-5.66303659E-14 2 +-9.72000229E+03 1.39927343E+01 4.20540421E+00-5.35544658E-03 2.51118989E-05 3 +-2.13757576E-08 5.97502823E-12-1.01619428E+04-9.21239525E-01 4 ! Thermo group additivity estimation: group(Cdd-OdOd) + other(R) + group(Od-Cd) + other(R) + group(Od-Cd) + other(R) -CO2(17) C 1 O 2 G100.000 5000.000 988.89 1 - 4.54609580E+00 2.91913299E-03-1.15483731E-06 2.27653693E-10-1.70909966E-14 2 --4.89803595E+04-1.43274727E+00 3.27861132E+00 2.74152248E-03 7.16073695E-06 3 --1.08027270E-08 4.14281798E-12-4.84703145E+04 5.97936506E+00 4 +CO2(17) C 1O 2 G 100.000 5000.000 988.88 1 + 4.54608158E+00 2.91915722E-03-1.15485131E-06 2.27657003E-10-1.70912713E-14 2 +-4.89803535E+04-1.43266720E+00 3.27861496E+00 2.74147870E-03 7.16089355E-06 3 +-1.08029340E-08 4.14290753E-12-4.84703146E+04 5.97935208E+00 4 ! Thermo group additivity estimation: group(Cs-OsHHH) + gauche(Cs(RRRR)) + other(R) + group(Os-CsH) + gauche(Os(CsR)) + other(R) + radical(CsJOH) -CH2OH(18) C 1 H 3 O 1 G100.000 5000.000 942.75 1 - 5.64921982E+00 4.70036956E-03-1.29327597E-06 2.29278472E-10-1.75698332E-14 2 --4.00097631E+03-4.98835942E+00 3.74243729E+00 1.07475480E-03 2.31164231E-05 3 --3.02140457E-08 1.15510502E-11-3.12080888E+03 6.85964989E+00 4 +CH2OH(18) H 3C 1O 1 G 100.000 5000.000 895.02 1 + 6.05632046E+00 3.02170025E-03 1.72321082E-08-6.96328150E-11 5.18262240E-15 2 +-4.89051419E+03-6.34777536E+00 3.71173951E+00 1.93115512E-03 2.12338214E-05 3 +-3.03152373E-08 1.24875508E-11-4.00745919E+03 7.29202323E+00 4 ! Thermo group additivity estimation: group(Cs-OsHHH) + gauche(Cs(RRRR)) + other(R) + group(Os-CsH) + gauche(Os(CsR)) + other(R) + radical(H3COJ) -CH3O(19) C 1 H 3 O 1 G100.000 5000.000 969.04 1 - 3.64763469E+00 7.88323856E-03-2.85532547E-06 5.35183154E-10-3.91033984E-14 2 - 4.22972592E+02 5.48034397E+00 4.03422886E+00-5.05089176E-03 3.47165172E-05 3 --3.73872526E-08 1.28593959E-11 8.80407947E+02 6.37424498E+00 4 +CH3O(19) H 3C 1O 1 G 100.000 5000.000 916.91 1 + 4.01637398E+00 6.26786936E-03-1.58052587E-06 2.44569509E-10-1.70306126E-14 2 +-4.49866236E+02 4.33795569E+00 4.00130507E+00-4.15618113E-03 3.26329703E-05 3 +-3.71083624E-08 1.35693290E-11-6.15033828E+00 6.81389994E+00 4 ! Thermo group additivity estimation: group(Cs-OsHHH) + gauche(Cs(RRRR)) + other(R) + group(Os-CsH) + gauche(Os(CsR)) + other(R) -CH3OH(20) C 1 H 4 O 1 G100.000 5000.000 1022.86 1 - 2.85944053E+00 1.18220045E-02-4.76157037E-06 8.93734794E-10-6.32881058E-14 2 --2.57187192E+04 8.71952718E+00 3.92797744E+00-1.68563094E-03 2.87278367E-05 3 --2.98502517E-08 9.63028600E-12-2.54492916E+04 5.92587020E+00 4 +CH3OH(20) H 4C 1O 1 G 100.000 5000.000 952.13 1 + 3.13804934E+00 1.03542564E-02-3.56960237E-06 6.22293646E-10-4.27811360E-14 2 +-2.65518837E+04 8.08794050E+00 3.89497055E+00-7.71459600E-04 2.64759057E-05 3 +-2.91798931E-08 1.00837068E-11-2.63358551E+04 6.36472839E+00 4 ! Thermo group additivity estimation: group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R) + radical(Acetyl) -C2H(21) C 2 H 1 G100.000 5000.000 1076.57 1 - 4.00850641E+00 2.06808341E-03 6.05417866E-08-1.17717886E-10 1.29289602E-14 2 - 6.65294994E+04 2.79626339E+00 3.03852311E+00 1.15450060E-02-2.13266937E-05 3 - 1.81936425E-08-5.41604736E-12 6.63980144E+04 5.96678301E+00 4 +C2H(21) H 1C 2 G 100.000 5000.000 1076.57 1 + 4.00848967E+00 2.06811107E-03 6.05261627E-08-1.17714252E-10 1.29286622E-14 2 + 6.65295067E+04 2.79635818E+00 3.03852610E+00 1.15449714E-02-2.13265767E-05 3 + 1.81934977E-08-5.41598896E-12 6.63980142E+04 5.96677223E+00 4 ! Thermo group additivity estimation: group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R) -C2H2(22) C 2 H 2 G100.000 5000.000 888.62 1 - 5.76202856E+00 2.37161710E-03-1.49600059E-07-2.19112819E-11 2.21743975E-15 2 - 2.50944567E+04-9.82599242E+00 3.03575393E+00 7.71230690E-03 2.53524979E-06 3 --1.08137715E-08 5.50778751E-12 2.58526440E+04 4.54458975E+00 4 +C2H2(22) H 2C 2 G 100.000 5000.000 888.63 1 + 5.76205644E+00 2.37156778E-03-1.49570815E-07-2.19183307E-11 2.21803327E-15 2 + 2.50944456E+04-9.82614819E+00 3.03574285E+00 7.71244724E-03 2.53471113E-06 3 +-1.08129988E-08 5.50742205E-12 2.58526445E+04 4.54462887E+00 4 ! Thermo group additivity estimation: group(Cds-(Cdd-Od)HH) + gauche(CsOsCdSs) + other(ketene) + group(Cdd-CdsOd) + other(R) + group(Od-Cd) + other(R) + ! radical(Cds_P) -HCCO(23) C 2 H 1 O 1 G100.000 5000.000 936.07 1 - 5.99810697E+00 3.14479416E-03-9.57800755E-07 1.55621070E-10-1.04308277E-14 2 - 2.19694638E+04-5.80237171E+00 3.45647220E+00 1.05728706E-02-7.35997913E-06 3 - 7.97486346E-10 8.64479001E-13 2.25956881E+04 7.09496628E+00 4 +HCCO(23) H 1C 2O 1 G 100.000 5000.000 936.06 1 + 5.99810082E+00 3.14480485E-03-9.57807017E-07 1.55622566E-10-1.04309527E-14 2 + 2.19694663E+04-5.80233719E+00 3.45647418E+00 1.05728462E-02-7.35988856E-06 3 + 7.97361507E-10 8.64535546E-13 2.25956880E+04 7.09495927E+00 4 ! Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) -C2H3(24) C 2 H 3 G100.000 5000.000 931.97 1 - 5.44805671E+00 4.98340269E-03-1.08811474E-06 1.79815076E-10-1.45077681E-14 2 - 3.38297374E+04-4.87859350E+00 3.90667565E+00-4.06204149E-03 3.86766307E-05 3 --4.62957414E-08 1.72891751E-11 3.47971795E+04 6.09799547E+00 4 +C2H3(24) H 3C 2 G 100.000 5000.000 931.96 1 + 5.44796674E+00 4.98355922E-03-1.08820649E-06 1.79837006E-10-1.45096031E-14 2 + 3.38297741E+04-4.87808922E+00 3.90670506E+00-4.06240557E-03 3.86779851E-05 3 +-4.62976144E-08 1.72900266E-11 3.47971783E+04 6.09789113E+00 4 ! Thermo group additivity estimation: group(Cds-(Cdd-Od)HH) + gauche(CsOsCdSs) + other(ketene) + group(Cdd-CdsOd) + other(R) + group(Od-Cd) + other(R) -CH2CO(25) C 2 H 2 O 1 G100.000 5000.000 956.68 1 - 5.76495130E+00 5.96559062E-03-1.98486416E-06 3.52744449E-10-2.51619378E-14 2 --7.92900096E+03-6.92177660E+00 3.52746218E+00 7.08370903E-03 9.17708582E-06 3 --1.64253855E-08 6.71114402E-12-7.12394160E+03 5.74379900E+00 4 +CH2CO(25) H 2C 2O 1 G 100.000 5000.000 956.67 1 + 5.76488600E+00 5.96570319E-03-1.98492972E-06 3.52760044E-10-2.51632382E-14 2 +-7.92897400E+03-6.92140991E+00 3.52748134E+00 7.08347477E-03 9.17794232E-06 3 +-1.64265466E-08 6.71166045E-12-7.12394242E+03 5.74373083E+00 4 ! Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) -C2H4(26) C 2 H 4 G100.000 5000.000 940.45 1 - 5.20299632E+00 7.82442041E-03-2.12683157E-06 3.79689949E-10-2.94670208E-14 2 - 3.93628030E+03-6.62412284E+00 3.97974364E+00-7.57558938E-03 5.52972884E-05 3 --6.36221202E-08 2.31766977E-11 5.07746089E+03 4.04623036E+00 4 +C2H4(26) H 4C 2 G 100.000 5000.000 940.44 1 + 5.20294321E+00 7.82451252E-03-2.12688544E-06 3.79702803E-10-2.94680952E-14 2 + 3.93630205E+03-6.62382497E+00 3.97976036E+00-7.57579555E-03 5.52980507E-05 3 +-6.36231673E-08 2.31771702E-11 5.07746018E+03 4.04617096E+00 4 ! Thermo group additivity estimation: group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + radical(CCJ) -C2H5(27) C 2 H 5 G100.000 5000.000 900.30 1 - 5.15604989E+00 9.43150524E-03-1.81962522E-06 2.21235507E-10-1.43514698E-14 2 - 1.20641464E+04-2.91009792E+00 3.82189596E+00-3.43435978E-03 5.09286045E-05 3 --6.20252478E-08 2.37092466E-11 1.30660104E+04 7.61622156E+00 4 +C2H5(27) H 5C 2 G 100.000 5000.000 900.31 1 + 5.15615837E+00 9.43131421E-03-1.81951229E-06 2.21208350E-10-1.43491870E-14 2 + 1.20641028E+04-2.91070458E+00 3.82185509E+00-3.43384536E-03 5.09266469E-05 3 +-6.20224677E-08 2.37079459E-11 1.30660121E+04 7.61636605E+00 4 ! Thermo library: primaryThermoLibrary -H2O(28) H 2 O 1 G100.000 5000.000 1130.24 1 - 2.84325239E+00 2.75108232E-03-7.81029741E-07 1.07243238E-10-5.79388975E-15 2 --2.99586136E+04 5.91040889E+00 4.05763556E+00-7.87932752E-04 2.90876476E-06 3 --1.47517649E-09 2.12838250E-13-3.02815866E+04-3.11363065E-01 4 +H2O(28) H 2O 1 G 100.000 5000.000 1130.24 1 + 2.84325254E+00 2.75108207E-03-7.81029605E-07 1.07243207E-10-5.79388721E-15 2 +-2.99586137E+04 5.91040804E+00 4.05763554E+00-7.87932507E-04 2.90876396E-06 3 +-1.47517553E-09 2.12837879E-13-3.02815866E+04-3.11362986E-01 4 ! Thermo library: primaryThermoLibrary -C(29) C 1 G100.000 5000.000 4563.27 1 - 2.50166659E+00-1.43051434E-06 4.60249725E-10-6.57825717E-14 3.52412298E-18 2 - 8.54729721E+04 3.64917932E+00 2.50000000E+00-1.91242771E-12 2.45328669E-15 3 --1.02376750E-18 1.31368730E-22 8.54745247E+04 3.65978421E+00 4 +C(29) C 1 G 100.000 5000.000 4383.16 1 + 2.50003447E+00-3.04996987E-08 1.01101187E-11-1.48796738E-15 8.20356170E-20 2 + 8.54744936E+04 3.65956592E+00 2.50000000E+00-2.38914167E-13 3.12709494E-16 3 +-1.33367320E-19 1.74989654E-23 8.54745247E+04 3.65978421E+00 4 ! Thermo group additivity estimation: group(Ct-CtOs) + other(R) + group(Ct-CtH) + other(R) + group(Os-CtH) + gauche(Os(RR)) + other(R) -HCCOH(30) C 2 H 2 O 1 G100.000 5000.000 1009.86 1 - 6.71244471E+00 5.14834815E-03-2.00079360E-06 3.78821468E-10-2.74093224E-14 2 - 7.78023994E+03-1.08313178E+01 3.30409368E+00 1.25024169E-02-3.79495257E-06 3 --4.46343465E-09 2.66328231E-12 8.78203531E+03 7.19716022E+00 4 +HCCOH(30) H 2C 2O 1 G 100.000 5000.000 1009.86 1 + 6.71244351E+00 5.14835018E-03-2.00079476E-06 3.78821742E-10-2.74093450E-14 2 + 7.78024044E+03-1.08313111E+01 3.30409396E+00 1.25024135E-02-3.79494079E-06 3 +-4.46344996E-09 2.66328882E-12 8.78203530E+03 7.19715922E+00 4 ! Thermo group additivity estimation: group(Cds-CdsOsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Os-(Cds- -! Cd)H) + gauche(Os(RR)) + other(R) + radical(RC=COJ) -CH2CHO(31) C 2 H 3 O 1 G100.000 5000.000 955.89 1 - 6.42439995E+00 7.73877669E-03-2.52217756E-06 4.61745897E-10-3.42234786E-14 2 - 5.01290243E+02-8.71104940E+00 3.49570333E+00 5.26609555E-03 2.44694809E-05 3 --3.44816717E-08 1.33203473E-11 1.73406391E+03 8.80570112E+00 4 +! Cd)H) + gauche(Os(RR)) + other(R) + radical(C=COJ) +CH2CHO(31) H 3C 2O 1 G 100.000 5000.000 914.22 1 + 1.17261462E+01-1.47367719E-03 2.90747582E-06-5.97014222E-10 3.70295794E-14 2 +-5.94153557E+03-3.84470796E+01 3.34715185E+00 1.28783628E-03 5.39965633E-05 3 +-7.84114142E-08 3.24071770E-11-2.99284415E+03 8.97309147E+00 4 ! Thermo group additivity estimation: group(Cs-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsH) + other(R) + group(Od-Cd) + other(R) -CH3CHO(32) C 2 H 4 O 1 G100.000 5000.000 1285.07 1 - 4.45418497E+00 1.58441012E-02-8.06275777E-06 1.61054653E-09-1.14675760E-13 2 --2.23773663E+04 5.85054171E-01 3.60100677E+00 6.95191919E-03 1.57959093E-05 3 --1.77595701E-08 5.01400922E-12-2.12045800E+04 8.62507965E+00 4 +CH3CHO(32) H 4C 2O 1 G 100.000 5000.000 984.20 1 + 4.58893274E+00 1.28893066E-02-4.91498130E-06 9.26499128E-10-6.71003651E-14 2 +-2.23360309E+04 9.00858025E-01 3.70077921E+00 3.87954620E-04 3.86924417E-05 3 +-4.52441152E-08 1.58856630E-11-2.13809079E+04 9.13565995E+00 4 ! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group ! (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) -C3H8(33) C 3 H 8 G100.000 5000.000 986.57 1 - 5.91316242E+00 2.18762563E-02-8.17660917E-06 1.49854560E-09-1.05991383E-13 2 --1.60388780E+04-8.86554997E+00 3.05256632E+00 1.25099358E-02 3.79386424E-05 3 --5.12022306E-08 1.87065025E-11-1.44541768E+04 1.00672446E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group -! (Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) -aC3H5(34) C 3 H 5 G100.000 5000.000 952.01 1 - 7.55725936E+00 1.14809261E-02-3.63941766E-06 6.63558695E-10-4.95297010E-14 2 - 1.71132388E+04-1.66629675E+01 3.31926984E+00 5.66526014E-03 4.27434711E-05 3 --5.78811940E-08 2.21689889E-11 1.89906185E+04 9.19657255E+00 4 - -! Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd- -! CdsCds) + other(R) -C3H4a(35) C 3 H 4 G100.000 5000.000 966.20 1 - 6.46498628E+00 1.06810390E-02-3.73722581E-06 6.86984639E-10-4.98559077E-14 2 - 2.06705165E+04-1.15469388E+01 3.36159572E+00 7.77153270E-03 2.52424127E-05 3 --3.61875212E-08 1.38585780E-11 2.20057260E+04 7.12460982E+00 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + -! other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + -! other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) -prod_1(36) C 6 H 9 G100.000 5000.000 998.10 1 - 1.29464852E+01 2.63943991E-02-9.97795296E-06 1.84237025E-09-1.31011812E-13 2 - 2.06440439E+04-3.99642490E+01 1.39205805E+00 4.55610748E-02 2.00321023E-06 3 --3.34025689E-08 1.55205158E-11 2.43023414E+04 2.25290798E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds- -! Cds)CsHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + ring(methylenecyclopentane) + radical(cyclopentane) -prod_2(37) C 6 H 9 G100.000 5000.000 996.25 1 - 8.10138590E+00 3.33712133E-02-1.31413666E-05 2.50521144E-09-1.81855163E-13 2 - 1.84639683E+04-1.74604078E+01 2.61773540E+00 1.43190661E-02 7.73797995E-05 3 --9.94478180E-08 3.57858081E-11 2.15946951E+04 1.92032994E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + -! group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + ring(3-Methylenecyclopentene) -prod_3(38) C 6 H 8 G100.000 5000.000 960.57 1 - 1.30046745E+01 2.22426863E-02-7.40418309E-06 1.39952825E-09-1.06274787E-13 2 - 7.40256029E+03-4.64321994E+01 2.32702702E+00 1.71711896E-02 7.78683688E-05 3 --1.11467946E-07 4.32411873E-11 1.17391815E+04 1.65472564E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + -! group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) -iC4H7(39) C 4 H 7 G100.000 5000.000 994.04 1 - 8.55623107E+00 1.99502349E-02-7.49054078E-06 1.37084195E-09-9.67472288E-14 2 - 1.21875019E+04-2.09760921E+01 2.47230098E+00 2.57019356E-02 1.20937983E-05 3 --3.07192359E-08 1.27412250E-11 1.43223937E+04 1.29935375E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + -! other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsCs) + -! gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) -prod_6(40) C 7 H 11 G100.000 5000.000 1066.24 1 - 1.43508861E+01 3.41978374E-02-1.34546300E-05 2.46283354E-09-1.71129096E-13 2 - 1.55401050E+04-4.65748519E+01 5.05359184E-01 6.60275027E-02-2.99393408E-05 3 --4.92076696E-09 5.70801570E-12 1.96358577E+04 2.64708463E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds- -! Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + ring(methylenecyclopentane) + -! radical(Tertalkyl) -prod_4(41) C 7 H 11 G100.000 5000.000 1027.04 1 - 9.68445480E+00 4.09841916E-02-1.66770961E-05 3.16112173E-09-2.25856267E-13 2 - 1.40108172E+04-2.52849941E+01 1.74585746E+00 3.43429975E-02 4.78779490E-05 3 --7.43497075E-08 2.73090296E-11 1.76223980E+04 2.28697914E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + -! group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + -! ring(3-Methylenecyclopentene) -prod_5(42) C 7 H 10 G100.000 5000.000 978.54 1 - 1.39830170E+01 3.07466620E-02-1.12751309E-05 2.11146584E-09-1.53876586E-13 2 - 2.48563107E+03-5.06289206E+01 1.48389318E+00 3.71626815E-02 4.73753923E-05 3 --8.45051021E-08 3.38957411E-11 7.07079168E+03 2.03304740E+01 4 - -! Thermo group additivity estimation: group(Cs-CtHHH) + gauche(Cs(RRRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) -C3H4p(43) C 3 H 4 G100.000 5000.000 883.28 1 - 6.14666088E+00 9.80886066E-03-2.37144346E-06 3.20169795E-10-1.94953408E-14 2 - 1.97631386E+04-8.67961304E+00 3.30778322E+00 1.08705417E-02 1.58549186E-05 3 --2.85537200E-08 1.24315772E-11 2.07247350E+04 7.26843223E+00 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + -! other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + -! other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) -prod_7(44) C 6 H 9 G100.000 5000.000 1316.96 1 - 1.09212866E+01 2.93796372E-02-1.18560589E-05 2.13688265E-09-1.44304516E-13 2 - 3.17932107E+04-2.69193349E+01 1.42464077E+00 4.95642326E-02-2.49828627E-05 3 - 3.78894408E-09 4.89905414E-13 3.50454946E+04 2.43622246E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs -! -(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopentene) + radical(cyclopentene-4) -prod_8(45) C 6 H 9 G100.000 5000.000 1005.84 1 - 9.09141485E+00 3.17009622E-02-1.25875972E-05 2.39050151E-09-1.72376916E-13 2 - 1.73707565E+04-2.17676713E+01 2.28265167E+00 2.37246116E-02 5.15819600E-05 3 --7.47880604E-08 2.76217346E-11 2.05136608E+04 1.99348299E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + -! group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + ring(Cyclopentadiene) -prod_9(46) C 6 H 8 G100.000 5000.000 962.95 1 - 1.33074985E+01 2.19367087E-02-7.42903321E-06 1.40170439E-09-1.05667558E-13 2 - 5.79959672E+03-4.79631928E+01 2.15942134E+00 2.20897074E-02 6.42284354E-05 3 --9.79823212E-08 3.86185717E-11 1.00865342E+04 1.65102360E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + -! other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + -! gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) -C7H11(47) C 7 H 11 G100.000 5000.000 1606.69 1 - 1.19746545E+01 3.78068371E-02-1.56988462E-05 2.84441271E-09-1.91657500E-13 2 - 2.68244869E+04-3.15707156E+01 9.74964478E-01 6.51917537E-02-4.12654867E-05 3 - 1.34528983E-08-1.84234318E-12 3.03590803E+04 2.67121431E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs- -! CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopentene) + -! radical(Tertalkyl) -C7H11(48) C 7 H 11 G100.000 5000.000 1071.29 1 - 9.21012028E+00 4.12156423E-02-1.68775915E-05 3.15138862E-09-2.21008251E-13 2 - 1.32345616E+04-2.13004130E+01 1.49855716E+00 4.36089414E-02 1.67366291E-05 3 --4.07705002E-08 1.53969935E-11 1.64017496E+04 2.35050384E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) -! + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + -! ring(Cyclopentadiene) -C7H10(49) C 7 H 10 G100.000 5000.000 983.19 1 - 1.43036080E+01 3.04110361E-02-1.12831130E-05 2.10969681E-09-1.52944576E-13 2 - 8.75019714E+02-5.22602807E+01 1.31416941E+00 4.21048384E-02 3.36607546E-05 3 --7.09375419E-08 2.92462676E-11 5.41823605E+03 2.03011234E+01 4 - -! Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + -! group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) -BD2YL(50) C 4 H 5 G100.000 5000.000 918.27 1 - 9.56648152E+00 1.18207764E-02-3.11029260E-06 4.74855907E-10-3.20222203E-14 2 - 3.32197199E+04-2.46841085E+01 2.60776509E+00 2.34235212E-02 8.49842328E-06 3 --3.01409058E-08 1.43437479E-11 3.52865363E+04 1.25894726E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + -! group(Cds-Cds(Cds-Cds)(Cds-Cds)) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + -! gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) -C7H9(51) C 7 H 9 G100.000 5000.000 976.39 1 - 1.52979356E+01 2.67358048E-02-9.57265753E-06 1.74127907E-09-1.24224033E-13 2 - 2.92628989E+04-5.47729514E+01 9.91688533E-01 5.21051527E-02 2.51788027E-06 3 --4.13803504E-08 1.98442319E-11 3.36410117E+04 2.20182507E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + -! group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + -! ring(3-Methylenecyclopentene) + radical(Allyl_P) -C7H9(52) C 7 H 9 G100.000 5000.000 962.74 1 - 1.61178001E+01 2.49586135E-02-8.41107199E-06 1.57417847E-09-1.18010774E-13 2 - 2.02825937E+04-6.25875580E+01 1.49502864E+00 3.45341456E-02 5.64101321E-05 3 --9.85303536E-08 4.02154911E-11 2.54699909E+04 1.97216640E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-Cds(Cds-Cds)(Cds- -! Cds)) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + -! ring(Cyclopentane) -C7H8(53) C 7 H 8 G100.000 5000.000 937.90 1 - 1.64153095E+01 1.84934362E-02-3.92286849E-06 6.85898420E-10-5.90156841E-14 2 - 1.77160216E+04-6.62837722E+01 2.45908942E+00 5.49526828E-03 1.32846672E-04 3 --1.78971358E-07 6.98038697E-11 2.35235352E+04 1.71561327E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + gauche(CsOsCdSs) + -! other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + -! gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) -C7H9(54) C 7 H 9 G100.000 5000.000 1097.99 1 - 1.18668187E+01 3.18960714E-02-1.26202170E-05 2.29787235E-09-1.58393458E-13 2 - 4.09032704E+04-3.35119920E+01 1.06097536E+00 5.58339815E-02-2.42458930E-05 3 --3.44049300E-09 4.06192932E-12 4.42061982E+04 2.38650469E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) -! + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + -! ring(Cyclopentadiene) + radical(C=CC=CCJ) -C7H9(55) C 7 H 9 G100.000 5000.000 959.63 1 - 1.48783932E+01 2.66101582E-02-8.91715211E-06 1.63622622E-09-1.20604438E-13 2 - 1.48119466E+04-5.50895716E+01 1.60571332E+00 3.30714492E-02 5.73614473E-05 3 --9.74696475E-08 3.95216561E-11 1.96091670E+04 2.01190246E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + -! other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + -! other(R) + ring(Fulvene) -C7H8(56) C 7 H 8 G100.000 5000.000 970.90 1 - 1.46791329E+01 2.39570005E-02-8.45971599E-06 1.58557767E-09-1.17118594E-13 2 - 1.91880583E+04-5.48139494E+01 1.58134732E+00 3.62368328E-02 3.69642835E-05 3 --7.38216678E-08 3.06851919E-11 2.36959519E+04 1.81056952E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + -! group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + -! group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) -C6H9(57) C 6 H 9 G100.000 5000.000 1152.24 1 - 1.07417988E+01 2.97342158E-02-1.20218885E-05 2.20255393E-09-1.51699118E-13 2 - 3.33579396E+04-2.52501295E+01 1.40902321E+00 4.92055922E-02-2.05409944E-05 3 --2.60538892E-09 3.00408732E-12 3.63668134E+04 2.48214974E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + -! group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + -! other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) -C7H11(58) C 7 H 11 G100.000 5000.000 1622.69 1 - 1.36574097E+01 3.52911431E-02-1.43257215E-05 2.56592661E-09-1.71682150E-13 2 - 2.74993881E+04-4.05892324E+01 7.43735373E-01 6.71241198E-02-4.37520407E-05 3 - 1.46555317E-08-2.03428197E-12 3.16903372E+04 2.79630119E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + -! group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + -! radical(Cds_P) -C5H7(59) C 5 H 7 G100.000 5000.000 1001.65 1 - 1.00558070E+01 2.08754268E-02-7.95404890E-06 1.47293763E-09-1.04736850E-13 2 - 3.78432460E+04-2.34780713E+01 2.15387082E+00 3.16793968E-02 6.94298427E-06 3 --2.91254631E-08 1.26945968E-11 4.04672529E+04 1.98537169E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds- -! CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopentene) + radical(cyclopentene-4) -C5H7(60) C 5 H 7 G100.000 5000.000 978.47 1 - 8.02975107E+00 2.33335832E-02-8.79335221E-06 1.69632823E-09-1.26226598E-13 2 - 2.23243465E+04-1.70987463E+01 3.12893029E+00 3.70908242E-03 8.20884467E-05 3 --1.01647865E-07 3.68619104E-11 2.51819079E+04 1.61395581E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group -! (Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + ring(Cyclopentadiene) -CPD(61) C 5 H 6 G100.000 5000.000 948.19 1 - 1.23884605E+01 1.33336173E-02-3.50163135E-06 6.76552106E-10-5.69771871E-14 2 - 1.06910561E+04-4.41013663E+01 2.99606176E+00 2.16966150E-03 9.45020716E-05 3 --1.24718222E-07 4.78986516E-11 1.47552048E+04 1.27505872E+01 4 - -! Thermo group additivity estimation: group(Cs-CtHHH) + gauche(Cs(RRRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + -! radical(Propargyl) -C3H3(62) C 3 H 3 G100.000 5000.000 960.56 1 - 6.38510847E+00 8.14485656E-03-2.78733667E-06 4.95347437E-10-3.50147870E-14 2 - 3.84835667E+04-9.48699152E+00 3.32025920E+00 1.08736183E-02 8.62058273E-06 3 --1.82972906E-08 7.68647750E-12 3.95352631E+04 7.58536220E+00 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group -! (Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) -C5H5(63) C 5 H 5 G100.000 5000.000 1020.59 1 - 9.61238418E+00 1.62441045E-02-6.07929116E-06 1.08940718E-09-7.51981511E-14 2 - 5.87667370E+04-2.17848177E+01 2.17298421E+00 3.48443923E-02-1.79010158E-05 3 --1.32354799E-09 2.99850577E-12 6.08350664E+04 1.69512040E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group -! (Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + ring(Cyclopentadiene) + radical(1,3-cyclopentadiene-vinyl-1) -C5H5(64) C 5 H 5 G100.000 5000.000 952.66 1 - 1.11868365E+01 1.28539996E-02-3.79085434E-06 7.28264868E-10-5.85278142E-14 2 - 4.39234277E+04-3.56082749E+01 2.96711329E+00 6.72399516E-03 6.98552850E-05 3 --9.55922211E-08 3.69704851E-11 4.73338168E+04 1.33281299E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group -! (Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + ring(Cyclopentadiene) + radical(1,3-cyclopentadiene-allyl) -CPDyl(65) C 5 H 5 G100.000 5000.000 946.43 1 - 1.24476468E+01 1.08207364E-02-2.46970569E-06 4.97974650E-10-4.56084382E-14 2 - 2.60858870E+04-4.64321963E+01 3.19804618E+00-3.10037650E-03 1.03615925E-04 3 --1.33414421E-07 5.09613901E-11 3.02109928E+04 1.02259222E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + -! group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + -! other(R) + radical(Cds_S) -C6H7(66) C 6 H 7 G100.000 5000.000 1259.83 1 - 8.04864054E+00 2.86158756E-02-1.21064440E-05 2.23757787E-09-1.53839068E-13 2 - 5.38306397E+04-1.13703045E+01 1.83681730E+00 4.83385838E-02-3.55889951E-05 3 - 1.46638679E-08-2.61970217E-12 5.53958101E+04 2.00329472E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + -! other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + ring(Cyclopentadiene) + radical(1,3 -! -cyclopentadiene-vinyl-1) -C6H7(67) C 6 H 7 G100.000 5000.000 973.09 1 - 1.21350530E+01 2.14082636E-02-7.69041977E-06 1.44689682E-09-1.06680791E-13 2 - 3.91955841E+04-3.97908311E+01 2.12722320E+00 2.66798969E-02 3.94710674E-05 3 --6.87410845E-08 2.76567624E-11 4.28414133E+04 1.69435693E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + -! group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + ring(Cyclopentadiene) + radical(1,3 -! -cyclopentadiene-allyl) -C6H7(68) C 6 H 7 G100.000 5000.000 960.07 1 - 1.33560872E+01 1.94416884E-02-6.40734279E-06 1.22553360E-09-9.44977396E-14 2 - 2.11989308E+04-4.95411235E+01 2.36293883E+00 1.68020771E-02 7.34004636E-05 3 --1.06746873E-07 4.17063146E-11 2.55422562E+04 1.46731972E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + -! group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + -! other(R) + radical(Cds_P) -C6H7(69) C 6 H 7 G100.000 5000.000 1287.08 1 - 1.08041978E+01 2.44098306E-02-9.76441234E-06 1.75893104E-09-1.19369360E-13 2 - 5.37518686E+04-2.71974436E+01 1.44268086E+00 5.35035478E-02-4.36709517E-05 3 - 1.93213851E-08-3.53065592E-12 5.61616809E+04 2.03291188E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + -! group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + ring(Cyclopentadiene) + radical(1,3 -! -cyclopentadiene-vinyl-1) -C6H7(70) C 6 H 7 G100.000 5000.000 973.09 1 - 1.21350543E+01 2.14082614E-02-7.69041850E-06 1.44689652E-09-1.06680766E-13 2 - 3.90194569E+04-3.96348405E+01 2.12722285E+00 2.66799011E-02 3.94710520E-05 3 --6.87410639E-08 2.76567533E-11 4.26652866E+04 1.70995685E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group -! (Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + -! radical(Cds_S) -C6H7(71) C 6 H 7 G100.000 5000.000 1265.15 1 - 1.01555231E+01 2.42767955E-02-8.97160229E-06 1.54179307E-09-1.01680422E-13 2 - 5.41428785E+04-2.14957884E+01 1.47785687E+00 5.17123999E-02-4.14996047E-05 3 - 1.86820661E-08-3.48863479E-12 5.63386206E+04 2.24099686E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + -! group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + ring(3-Methylenecyclopentene) + radical -! (cyclopentene-vinyl) -C6H7(72) C 6 H 7 G100.000 5000.000 969.00 1 - 1.18248957E+01 2.17265048E-02-7.67255779E-06 1.44635699E-09-1.07422845E-13 2 - 3.90152679E+04-3.80624312E+01 2.29571526E+00 2.17514668E-02 5.31423991E-05 3 --8.22611986E-08 3.22906719E-11 4.27075949E+04 1.71333795E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + -! group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + ring(Cyclopentadiene) + radical(C=CC=CCJ) -C6H7(73) C 6 H 7 G100.000 5000.000 945.84 1 - 1.39617257E+01 1.80035032E-02-4.98788716E-06 9.10666897E-10-7.18823616E-14 2 - 1.97022639E+04-5.12413664E+01 2.44363896E+00 1.31342096E-02 8.77058521E-05 3 --1.24314951E-07 4.88573117E-11 2.42777833E+04 1.63548907E+01 4 +C3H8(33) H 8C 3 G 100.000 5000.000 986.57 1 + 5.91316120E+00 2.18762584E-02-8.17661038E-06 1.49854589E-09-1.05991406E-13 2 +-1.60388775E+04-8.86554310E+00 3.05256664E+00 1.25099320E-02 3.79386561E-05 3 +-5.12022486E-08 1.87065103E-11-1.44541768E+04 1.00672435E+01 4 END @@ -662,7 +334,7 @@ O(2)+CH3(14)=H(4)+CH2O(15) 5.060e+13 0.000 0.000 ! Reaction index: Chemkin #9; RMG #9 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH4(16), CH3(14); O(2), OH(5); -O(2)+CH4(16)=OH(5)+CH3(14) 1.020e+09 1.500 8.600 +CH4(16)+O(2)=OH(5)+CH3(14) 1.020e+09 1.500 8.600 ! Reaction index: Chemkin #10; RMG #10 ! Library reaction: GRI-Mech3.0 @@ -672,7 +344,7 @@ O(2)+HCO(12)=OH(5)+CO(10) 3.000e+13 0.000 0.000 ! Reaction index: Chemkin #11; RMG #11 ! Library reaction: GRI-Mech3.0 ! Flux pairs: HCO(12), CO2(17); O(2), H(4); -O(2)+HCO(12)=H(4)+CO2(17) 3.000e+13 0.000 0.000 +O(2)+HCO(12)=CO2(17)+H(4) 3.000e+13 0.000 0.000 ! Reaction index: Chemkin #12; RMG #12 ! Library reaction: GRI-Mech3.0 @@ -682,82 +354,82 @@ O(2)+CH2O(15)=OH(5)+HCO(12) 3.900e+13 0.000 3.540 ! Reaction index: Chemkin #13; RMG #13 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2OH(18), CH2O(15); O(2), OH(5); -O(2)+CH2OH(18)=OH(5)+CH2O(15) 1.000e+13 0.000 0.000 +CH2OH(18)+O(2)=OH(5)+CH2O(15) 1.000e+13 0.000 0.000 ! Reaction index: Chemkin #14; RMG #14 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3O(19), CH2O(15); O(2), OH(5); -O(2)+CH3O(19)=OH(5)+CH2O(15) 1.000e+13 0.000 0.000 +CH3O(19)+O(2)=OH(5)+CH2O(15) 1.000e+13 0.000 0.000 ! Reaction index: Chemkin #15; RMG #15 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3OH(20), CH2OH(18); O(2), OH(5); -O(2)+CH3OH(20)=OH(5)+CH2OH(18) 3.880e+05 2.500 3.100 +CH3OH(20)+O(2)=CH2OH(18)+OH(5) 3.880e+05 2.500 3.100 ! Reaction index: Chemkin #16; RMG #16 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3OH(20), CH3O(19); O(2), OH(5); -O(2)+CH3OH(20)=OH(5)+CH3O(19) 1.300e+05 2.500 5.000 +CH3OH(20)+O(2)=CH3O(19)+OH(5) 1.300e+05 2.500 5.000 ! Reaction index: Chemkin #17; RMG #17 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H(21), CO(10); O(2), CH(9); -O(2)+C2H(21)=CO(10)+CH(9) 5.000e+13 0.000 0.000 +C2H(21)+O(2)=CH(9)+CO(10) 5.000e+13 0.000 0.000 ! Reaction index: Chemkin #18; RMG #18 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H2(22), HCCO(23); O(2), H(4); -O(2)+C2H2(22)=H(4)+HCCO(23) 1.350e+07 2.000 1.900 +C2H2(22)+O(2)=HCCO(23)+H(4) 1.350e+07 2.000 1.900 ! Reaction index: Chemkin #19; RMG #19 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H2(22), C2H(21); O(2), OH(5); -O(2)+C2H2(22)=OH(5)+C2H(21) 4.600e+19 -1.410 28.950 +C2H2(22)+O(2)=C2H(21)+OH(5) 4.600e+19 -1.410 28.950 ! Reaction index: Chemkin #20; RMG #20 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H2(22), CO(10); O(2), CH2(11); -O(2)+C2H2(22)=CO(10)+CH2(11) 6.940e+06 2.000 1.900 +C2H2(22)+O(2)=CO(10)+CH2(11) 6.940e+06 2.000 1.900 ! Reaction index: Chemkin #21; RMG #21 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H3(24), CH2CO(25); O(2), H(4); -O(2)+C2H3(24)=H(4)+CH2CO(25) 3.000e+13 0.000 0.000 +C2H3(24)+O(2)=CH2CO(25)+H(4) 3.000e+13 0.000 0.000 ! Reaction index: Chemkin #22; RMG #22 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H4(26), HCO(12); O(2), CH3(14); -O(2)+C2H4(26)=HCO(12)+CH3(14) 1.250e+07 1.830 0.220 +C2H4(26)+O(2)=HCO(12)+CH3(14) 1.250e+07 1.830 0.220 ! Reaction index: Chemkin #23; RMG #23 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H5(27), CH2O(15); O(2), CH3(14); -O(2)+C2H5(27)=CH3(14)+CH2O(15) 2.240e+13 0.000 0.000 +C2H5(27)+O(2)=CH2O(15)+CH3(14) 2.240e+13 0.000 0.000 ! Reaction index: Chemkin #24; RMG #24 ! Library reaction: GRI-Mech3.0 ! Flux pairs: ethane(1), C2H5(27); O(2), OH(5); -O(2)+ethane(1)=OH(5)+C2H5(27) 8.980e+07 1.920 5.690 +ethane(1)+O(2)=C2H5(27)+OH(5) 8.980e+07 1.920 5.690 ! Reaction index: Chemkin #25; RMG #25 ! Library reaction: GRI-Mech3.0 ! Flux pairs: HCCO(23), CO(10); O(2), H(4); O(2), CO(10); -O(2)+HCCO(23)=H(4)+CO(10)+CO(10) 1.000e+14 0.000 0.000 +HCCO(23)+O(2)=H(4)+CO(10)+CO(10) 1.000e+14 0.000 0.000 ! Reaction index: Chemkin #26; RMG #26 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2CO(25), HCCO(23); O(2), OH(5); -O(2)+CH2CO(25)=OH(5)+HCCO(23) 1.000e+13 0.000 8.000 +CH2CO(25)+O(2)=HCCO(23)+OH(5) 1.000e+13 0.000 8.000 ! Reaction index: Chemkin #27; RMG #27 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2CO(25), CO2(17); O(2), CH2(11); -O(2)+CH2CO(25)=CH2(11)+CO2(17) 1.750e+12 0.000 1.350 +CH2CO(25)+O(2)=CO2(17)+CH2(11) 1.750e+12 0.000 1.350 ! Reaction index: Chemkin #28; RMG #28 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CO(10), CO2(17); O2(7), O(2); -O2(7)+CO(10)=O(2)+CO2(17) 2.500e+12 0.000 47.800 +O2(7)+CO(10)=CO2(17)+O(2) 2.500e+12 0.000 47.800 ! Reaction index: Chemkin #29; RMG #29 ! Library reaction: GRI-Mech3.0 @@ -772,7 +444,7 @@ H(4)+O2(7)+O2(7)=HO2(6)+O2(7) 2.080e+19 -1.240 0.000 ! Reaction index: Chemkin #31; RMG #31 ! Library reaction: GRI-Mech3.0 ! Flux pairs: O2(7), HO2(6); H(4), H2O(28); H2O(28), H2O(28); -H(4)+O2(7)+H2O(28)=HO2(6)+H2O(28) 1.126e+19 -0.760 0.000 +H2O(28)+H(4)+O2(7)=H2O(28)+HO2(6) 1.126e+19 -0.760 0.000 ! Reaction index: Chemkin #32; RMG #32 ! Library reaction: GRI-Mech3.0 @@ -787,17 +459,17 @@ H2(3)+H(4)+H(4)=H2(3)+H2(3) 9.000e+16 -0.600 0.000 ! Reaction index: Chemkin #34; RMG #34 ! Library reaction: GRI-Mech3.0 ! Flux pairs: H2O(28), H2O(28); H(4), H2(3); H(4), H2(3); -H(4)+H(4)+H2O(28)=H2(3)+H2O(28) 6.000e+19 -1.250 0.000 +H2O(28)+H(4)+H(4)=H2O(28)+H2(3) 6.000e+19 -1.250 0.000 ! Reaction index: Chemkin #35; RMG #35 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CO2(17), CO2(17); H(4), H2(3); H(4), H2(3); -H(4)+H(4)+CO2(17)=H2(3)+CO2(17) 5.500e+20 -2.000 0.000 +CO2(17)+H(4)+H(4)=CO2(17)+H2(3) 5.500e+20 -2.000 0.000 ! Reaction index: Chemkin #36; RMG #36 ! Library reaction: GRI-Mech3.0 -! Flux pairs: HO2(6), H2O(28); H(4), O(2); -H(4)+HO2(6)=O(2)+H2O(28) 3.970e+12 0.000 0.671 +! Flux pairs: HO2(6), O(2); H(4), H2O(28); +H(4)+HO2(6)=H2O(28)+O(2) 3.970e+12 0.000 0.671 ! Reaction index: Chemkin #37; RMG #37 ! Library reaction: GRI-Mech3.0 @@ -816,13 +488,13 @@ H(4)+H2O2(8)=H2(3)+HO2(6) 1.210e+07 2.000 5.200 ! Reaction index: Chemkin #40; RMG #40 ! Library reaction: GRI-Mech3.0 -! Flux pairs: H2O2(8), H2O(28); H(4), OH(5); -H(4)+H2O2(8)=OH(5)+H2O(28) 1.000e+13 0.000 3.600 +! Flux pairs: H2O2(8), OH(5); H(4), H2O(28); +H(4)+H2O2(8)=H2O(28)+OH(5) 1.000e+13 0.000 3.600 ! Reaction index: Chemkin #41; RMG #41 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH(9), C(29); H(4), H2(3); -H(4)+CH(9)=H2(3)+C(29) 1.650e+14 0.000 0.000 +H(4)+CH(9)=C(29)+H2(3) 1.650e+14 0.000 0.000 ! Reaction index: Chemkin #42; RMG #42 ! Library reaction: GRI-Mech3.0 @@ -832,7 +504,7 @@ H(4)+CH2(S)(13)=H2(3)+CH(9) 3.000e+13 0.000 0.000 ! Reaction index: Chemkin #43; RMG #43 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH4(16), CH3(14); H(4), H2(3); -H(4)+CH4(16)=H2(3)+CH3(14) 6.600e+08 1.620 10.840 +CH4(16)+H(4)=H2(3)+CH3(14) 6.600e+08 1.620 10.840 ! Reaction index: Chemkin #44; RMG #44 ! Library reaction: GRI-Mech3.0 @@ -847,122 +519,122 @@ H(4)+CH2O(15)=H2(3)+HCO(12) 5.740e+07 1.900 2.742 ! Reaction index: Chemkin #46; RMG #46 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2OH(18), CH2O(15); H(4), H2(3); -H(4)+CH2OH(18)=H2(3)+CH2O(15) 2.000e+13 0.000 0.000 +CH2OH(18)+H(4)=H2(3)+CH2O(15) 2.000e+13 0.000 0.000 ! Reaction index: Chemkin #47; RMG #47 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2OH(18), CH3(14); H(4), OH(5); -H(4)+CH2OH(18)=OH(5)+CH3(14) 1.650e+11 0.650 -0.284 +CH2OH(18)+H(4)=OH(5)+CH3(14) 1.650e+11 0.650 -0.284 ! Reaction index: Chemkin #48; RMG #48 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2OH(18), CH2(S)(13); H(4), H2O(28); -H(4)+CH2OH(18)=CH2(S)(13)+H2O(28) 3.280e+13 -0.090 0.610 +CH2OH(18)+H(4)=H2O(28)+CH2(S)(13) 3.280e+13 -0.090 0.610 ! Reaction index: Chemkin #49; RMG #49 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3O(19), CH2OH(18); H(4), H(4); -H(4)+CH3O(19)=H(4)+CH2OH(18) 4.150e+07 1.630 1.924 +CH3O(19)+H(4)=CH2OH(18)+H(4) 4.150e+07 1.630 1.924 ! Reaction index: Chemkin #50; RMG #50 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3O(19), CH2O(15); H(4), H2(3); -H(4)+CH3O(19)=H2(3)+CH2O(15) 2.000e+13 0.000 0.000 +CH3O(19)+H(4)=H2(3)+CH2O(15) 2.000e+13 0.000 0.000 ! Reaction index: Chemkin #51; RMG #51 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3O(19), CH3(14); H(4), OH(5); -H(4)+CH3O(19)=OH(5)+CH3(14) 1.500e+12 0.500 -0.110 +CH3O(19)+H(4)=OH(5)+CH3(14) 1.500e+12 0.500 -0.110 ! Reaction index: Chemkin #52; RMG #52 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3O(19), CH2(S)(13); H(4), H2O(28); -H(4)+CH3O(19)=CH2(S)(13)+H2O(28) 2.620e+14 -0.230 1.070 +CH3O(19)+H(4)=H2O(28)+CH2(S)(13) 2.620e+14 -0.230 1.070 ! Reaction index: Chemkin #53; RMG #53 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3OH(20), CH2OH(18); H(4), H2(3); -H(4)+CH3OH(20)=H2(3)+CH2OH(18) 1.700e+07 2.100 4.870 +CH3OH(20)+H(4)=CH2OH(18)+H2(3) 1.700e+07 2.100 4.870 ! Reaction index: Chemkin #54; RMG #54 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3OH(20), CH3O(19); H(4), H2(3); -H(4)+CH3OH(20)=H2(3)+CH3O(19) 4.200e+06 2.100 4.870 +CH3OH(20)+H(4)=CH3O(19)+H2(3) 4.200e+06 2.100 4.870 ! Reaction index: Chemkin #55; RMG #55 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H3(24), C2H2(22); H(4), H2(3); -H(4)+C2H3(24)=H2(3)+C2H2(22) 3.000e+13 0.000 0.000 +C2H3(24)+H(4)=C2H2(22)+H2(3) 3.000e+13 0.000 0.000 ! Reaction index: Chemkin #56; RMG #56 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H4(26), C2H3(24); H(4), H2(3); -H(4)+C2H4(26)=H2(3)+C2H3(24) 1.325e+06 2.530 12.240 +C2H4(26)+H(4)=C2H3(24)+H2(3) 1.325e+06 2.530 12.240 ! Reaction index: Chemkin #57; RMG #57 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H5(27), C2H4(26); H(4), H2(3); -H(4)+C2H5(27)=H2(3)+C2H4(26) 2.000e+12 0.000 0.000 +C2H5(27)+H(4)=C2H4(26)+H2(3) 2.000e+12 0.000 0.000 ! Reaction index: Chemkin #58; RMG #58 ! Library reaction: GRI-Mech3.0 ! Flux pairs: ethane(1), C2H5(27); H(4), H2(3); -H(4)+ethane(1)=H2(3)+C2H5(27) 1.150e+08 1.900 7.530 +ethane(1)+H(4)=C2H5(27)+H2(3) 1.150e+08 1.900 7.530 ! Reaction index: Chemkin #59; RMG #59 ! Library reaction: GRI-Mech3.0 ! Flux pairs: HCCO(23), CO(10); H(4), CH2(S)(13); -H(4)+HCCO(23)=CO(10)+CH2(S)(13) 1.000e+14 0.000 0.000 +HCCO(23)+H(4)=CO(10)+CH2(S)(13) 1.000e+14 0.000 0.000 ! Reaction index: Chemkin #60; RMG #60 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2CO(25), HCCO(23); H(4), H2(3); -H(4)+CH2CO(25)=H2(3)+HCCO(23) 5.000e+13 0.000 8.000 +CH2CO(25)+H(4)=HCCO(23)+H2(3) 5.000e+13 0.000 8.000 ! Reaction index: Chemkin #61; RMG #61 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2CO(25), CO(10); H(4), CH3(14); -H(4)+CH2CO(25)=CO(10)+CH3(14) 1.130e+13 0.000 3.428 +CH2CO(25)+H(4)=CO(10)+CH3(14) 1.130e+13 0.000 3.428 ! Reaction index: Chemkin #62; RMG #62 ! Library reaction: GRI-Mech3.0 ! Flux pairs: HCCOH(30), CH2CO(25); H(4), H(4); -H(4)+HCCOH(30)=H(4)+CH2CO(25) 1.000e+13 0.000 0.000 +HCCOH(30)+H(4)=CH2CO(25)+H(4) 1.000e+13 0.000 0.000 ! Reaction index: Chemkin #63; RMG #63 ! Library reaction: GRI-Mech3.0 ! Flux pairs: OH(5), H2O(28); H2(3), H(4); -H2(3)+OH(5)=H(4)+H2O(28) 2.160e+08 1.510 3.430 +H2(3)+OH(5)=H2O(28)+H(4) 2.160e+08 1.510 3.430 ! Reaction index: Chemkin #64; RMG #64 ! Library reaction: GRI-Mech3.0 -! Flux pairs: OH(5), H2O(28); OH(5), O(2); -OH(5)+OH(5)=O(2)+H2O(28) 3.570e+04 2.400 -2.110 +! Flux pairs: OH(5), O(2); OH(5), H2O(28); +OH(5)+OH(5)=H2O(28)+O(2) 3.570e+04 2.400 -2.110 ! Reaction index: Chemkin #65; RMG #65 ! Library reaction: GRI-Mech3.0 -OH(5)+HO2(6)=O2(7)+H2O(28) 1.450e+13 0.000 -0.500 +OH(5)+HO2(6)=H2O(28)+O2(7) 1.450e+13 0.000 -0.500 DUPLICATE ! Reaction index: Chemkin #66; RMG #65 ! Library reaction: GRI-Mech3.0 -OH(5)+HO2(6)=O2(7)+H2O(28) 5.000e+15 0.000 17.330 +OH(5)+HO2(6)=H2O(28)+O2(7) 5.000e+15 0.000 17.330 DUPLICATE ! Reaction index: Chemkin #67; RMG #66 ! Library reaction: GRI-Mech3.0 -OH(5)+H2O2(8)=HO2(6)+H2O(28) 2.000e+12 0.000 0.427 +OH(5)+H2O2(8)=H2O(28)+HO2(6) 2.000e+12 0.000 0.427 DUPLICATE ! Reaction index: Chemkin #68; RMG #66 ! Library reaction: GRI-Mech3.0 -OH(5)+H2O2(8)=HO2(6)+H2O(28) 1.700e+18 0.000 29.410 +OH(5)+H2O2(8)=H2O(28)+HO2(6) 1.700e+18 0.000 29.410 DUPLICATE ! Reaction index: Chemkin #69; RMG #67 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C(29), CO(10); OH(5), H(4); -OH(5)+C(29)=H(4)+CO(10) 5.000e+13 0.000 0.000 +C(29)+OH(5)=H(4)+CO(10) 5.000e+13 0.000 0.000 ! Reaction index: Chemkin #70; RMG #68 ! Library reaction: GRI-Mech3.0 @@ -977,7 +649,7 @@ OH(5)+CH2(11)=H(4)+CH2O(15) 2.000e+13 0.000 0.000 ! Reaction index: Chemkin #72; RMG #70 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2(11), CH(9); OH(5), H2O(28); -OH(5)+CH2(11)=CH(9)+H2O(28) 1.130e+07 2.000 3.000 +OH(5)+CH2(11)=H2O(28)+CH(9) 1.130e+07 2.000 3.000 ! Reaction index: Chemkin #73; RMG #71 ! Library reaction: GRI-Mech3.0 @@ -987,97 +659,97 @@ OH(5)+CH2(S)(13)=H(4)+CH2O(15) 3.000e+13 0.000 0.000 ! Reaction index: Chemkin #74; RMG #72 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3(14), CH2(11); OH(5), H2O(28); -OH(5)+CH3(14)=CH2(11)+H2O(28) 5.600e+07 1.600 5.420 +OH(5)+CH3(14)=H2O(28)+CH2(11) 5.600e+07 1.600 5.420 ! Reaction index: Chemkin #75; RMG #73 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3(14), CH2(S)(13); OH(5), H2O(28); -OH(5)+CH3(14)=CH2(S)(13)+H2O(28) 6.440e+17 -1.340 1.417 +OH(5)+CH3(14)=H2O(28)+CH2(S)(13) 6.440e+17 -1.340 1.417 ! Reaction index: Chemkin #76; RMG #74 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH4(16), CH3(14); OH(5), H2O(28); -OH(5)+CH4(16)=CH3(14)+H2O(28) 1.000e+08 1.600 3.120 +CH4(16)+OH(5)=H2O(28)+CH3(14) 1.000e+08 1.600 3.120 ! Reaction index: Chemkin #77; RMG #75 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CO(10), CO2(17); OH(5), H(4); -OH(5)+CO(10)=H(4)+CO2(17) 4.760e+07 1.228 0.070 +OH(5)+CO(10)=CO2(17)+H(4) 4.760e+07 1.228 0.070 ! Reaction index: Chemkin #78; RMG #76 ! Library reaction: GRI-Mech3.0 ! Flux pairs: HCO(12), CO(10); OH(5), H2O(28); -OH(5)+HCO(12)=CO(10)+H2O(28) 5.000e+13 0.000 0.000 +OH(5)+HCO(12)=H2O(28)+CO(10) 5.000e+13 0.000 0.000 ! Reaction index: Chemkin #79; RMG #77 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2O(15), HCO(12); OH(5), H2O(28); -OH(5)+CH2O(15)=HCO(12)+H2O(28) 3.430e+09 1.180 -0.447 +OH(5)+CH2O(15)=H2O(28)+HCO(12) 3.430e+09 1.180 -0.447 ! Reaction index: Chemkin #80; RMG #78 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2OH(18), CH2O(15); OH(5), H2O(28); -OH(5)+CH2OH(18)=CH2O(15)+H2O(28) 5.000e+12 0.000 0.000 +CH2OH(18)+OH(5)=H2O(28)+CH2O(15) 5.000e+12 0.000 0.000 ! Reaction index: Chemkin #81; RMG #79 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3O(19), CH2O(15); OH(5), H2O(28); -OH(5)+CH3O(19)=CH2O(15)+H2O(28) 5.000e+12 0.000 0.000 +CH3O(19)+OH(5)=H2O(28)+CH2O(15) 5.000e+12 0.000 0.000 ! Reaction index: Chemkin #82; RMG #80 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3OH(20), CH2OH(18); OH(5), H2O(28); -OH(5)+CH3OH(20)=CH2OH(18)+H2O(28) 1.440e+06 2.000 -0.840 +CH3OH(20)+OH(5)=CH2OH(18)+H2O(28) 1.440e+06 2.000 -0.840 ! Reaction index: Chemkin #83; RMG #81 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3OH(20), CH3O(19); OH(5), H2O(28); -OH(5)+CH3OH(20)=CH3O(19)+H2O(28) 6.300e+06 2.000 1.500 +CH3OH(20)+OH(5)=CH3O(19)+H2O(28) 6.300e+06 2.000 1.500 ! Reaction index: Chemkin #84; RMG #82 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H(21), HCCO(23); OH(5), H(4); -OH(5)+C2H(21)=H(4)+HCCO(23) 2.000e+13 0.000 0.000 +C2H(21)+OH(5)=HCCO(23)+H(4) 2.000e+13 0.000 0.000 ! Reaction index: Chemkin #85; RMG #83 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H2(22), CH2CO(25); OH(5), H(4); -OH(5)+C2H2(22)=H(4)+CH2CO(25) 2.180e-04 4.500 -1.000 +C2H2(22)+OH(5)=CH2CO(25)+H(4) 2.180e-04 4.500 -1.000 ! Reaction index: Chemkin #86; RMG #84 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H2(22), HCCOH(30); OH(5), H(4); -OH(5)+C2H2(22)=H(4)+HCCOH(30) 5.040e+05 2.300 13.500 +C2H2(22)+OH(5)=HCCOH(30)+H(4) 5.040e+05 2.300 13.500 ! Reaction index: Chemkin #87; RMG #85 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H2(22), C2H(21); OH(5), H2O(28); -OH(5)+C2H2(22)=H2O(28)+C2H(21) 3.370e+07 2.000 14.000 +C2H2(22)+OH(5)=C2H(21)+H2O(28) 3.370e+07 2.000 14.000 ! Reaction index: Chemkin #88; RMG #86 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H2(22), CO(10); OH(5), CH3(14); -OH(5)+C2H2(22)=CO(10)+CH3(14) 4.830e-04 4.000 -2.000 +C2H2(22)+OH(5)=CO(10)+CH3(14) 4.830e-04 4.000 -2.000 ! Reaction index: Chemkin #89; RMG #87 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H3(24), C2H2(22); OH(5), H2O(28); -OH(5)+C2H3(24)=H2O(28)+C2H2(22) 5.000e+12 0.000 0.000 +C2H3(24)+OH(5)=C2H2(22)+H2O(28) 5.000e+12 0.000 0.000 ! Reaction index: Chemkin #90; RMG #88 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H4(26), C2H3(24); OH(5), H2O(28); -OH(5)+C2H4(26)=H2O(28)+C2H3(24) 3.600e+06 2.000 2.500 +C2H4(26)+OH(5)=C2H3(24)+H2O(28) 3.600e+06 2.000 2.500 ! Reaction index: Chemkin #91; RMG #89 ! Library reaction: GRI-Mech3.0 ! Flux pairs: ethane(1), C2H5(27); OH(5), H2O(28); -OH(5)+ethane(1)=H2O(28)+C2H5(27) 3.540e+06 2.120 0.870 +ethane(1)+OH(5)=C2H5(27)+H2O(28) 3.540e+06 2.120 0.870 ! Reaction index: Chemkin #92; RMG #90 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2CO(25), HCCO(23); OH(5), H2O(28); -OH(5)+CH2CO(25)=H2O(28)+HCCO(23) 7.500e+12 0.000 2.000 +CH2CO(25)+OH(5)=HCCO(23)+H2O(28) 7.500e+12 0.000 2.000 ! Reaction index: Chemkin #93; RMG #91 ! Library reaction: GRI-Mech3.0 @@ -1097,17 +769,17 @@ HO2(6)+CH2(11)=OH(5)+CH2O(15) 2.000e+13 0.000 0.000 ! Reaction index: Chemkin #96; RMG #93 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3(14), CH4(16); HO2(6), O2(7); -HO2(6)+CH3(14)=O2(7)+CH4(16) 1.000e+12 0.000 0.000 +HO2(6)+CH3(14)=CH4(16)+O2(7) 1.000e+12 0.000 0.000 ! Reaction index: Chemkin #97; RMG #94 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3(14), CH3O(19); HO2(6), OH(5); -HO2(6)+CH3(14)=OH(5)+CH3O(19) 3.780e+13 0.000 0.000 +HO2(6)+CH3(14)=CH3O(19)+OH(5) 3.780e+13 0.000 0.000 ! Reaction index: Chemkin #98; RMG #95 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CO(10), CO2(17); HO2(6), OH(5); -HO2(6)+CO(10)=OH(5)+CO2(17) 1.500e+14 0.000 23.600 +HO2(6)+CO(10)=CO2(17)+OH(5) 1.500e+14 0.000 23.600 ! Reaction index: Chemkin #99; RMG #96 ! Library reaction: GRI-Mech3.0 @@ -1117,17 +789,17 @@ HO2(6)+CH2O(15)=H2O2(8)+HCO(12) 5.600e+06 2.000 12.000 ! Reaction index: Chemkin #100; RMG #97 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C(29), CO(10); O2(7), O(2); -O2(7)+C(29)=O(2)+CO(10) 5.800e+13 0.000 0.576 +C(29)+O2(7)=O(2)+CO(10) 5.800e+13 0.000 0.576 ! Reaction index: Chemkin #101; RMG #98 ! Library reaction: GRI-Mech3.0 -! Flux pairs: C(29), C2H(21); CH2(11), H(4); -CH2(11)+C(29)=H(4)+C2H(21) 5.000e+13 0.000 0.000 +! Flux pairs: CH2(11), C2H(21); C(29), H(4); +C(29)+CH2(11)=C2H(21)+H(4) 5.000e+13 0.000 0.000 ! Reaction index: Chemkin #102; RMG #99 ! Library reaction: GRI-Mech3.0 -! Flux pairs: C(29), C2H2(22); CH3(14), H(4); -CH3(14)+C(29)=H(4)+C2H2(22) 5.000e+13 0.000 0.000 +! Flux pairs: CH3(14), C2H2(22); C(29), H(4); +C(29)+CH3(14)=C2H2(22)+H(4) 5.000e+13 0.000 0.000 ! Reaction index: Chemkin #103; RMG #100 ! Library reaction: GRI-Mech3.0 @@ -1142,37 +814,37 @@ H2(3)+CH(9)=H(4)+CH2(11) 1.080e+14 0.000 3.110 ! Reaction index: Chemkin #105; RMG #102 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH(9), CH2O(15); H2O(28), H(4); -CH(9)+H2O(28)=H(4)+CH2O(15) 5.710e+12 0.000 -0.755 +H2O(28)+CH(9)=H(4)+CH2O(15) 5.710e+12 0.000 -0.755 ! Reaction index: Chemkin #106; RMG #103 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2(11), C2H2(22); CH(9), H(4); -CH(9)+CH2(11)=H(4)+C2H2(22) 4.000e+13 0.000 0.000 +CH(9)+CH2(11)=C2H2(22)+H(4) 4.000e+13 0.000 0.000 ! Reaction index: Chemkin #107; RMG #104 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3(14), C2H3(24); CH(9), H(4); -CH(9)+CH3(14)=H(4)+C2H3(24) 3.000e+13 0.000 0.000 +CH(9)+CH3(14)=C2H3(24)+H(4) 3.000e+13 0.000 0.000 ! Reaction index: Chemkin #108; RMG #105 ! Library reaction: GRI-Mech3.0 -! Flux pairs: CH4(16), C2H4(26); CH(9), H(4); -CH(9)+CH4(16)=H(4)+C2H4(26) 6.000e+13 0.000 0.000 +! Flux pairs: CH(9), C2H4(26); CH4(16), H(4); +CH4(16)+CH(9)=C2H4(26)+H(4) 6.000e+13 0.000 0.000 ! Reaction index: Chemkin #109; RMG #106 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CO2(17), HCO(12); CH(9), CO(10); -CH(9)+CO2(17)=CO(10)+HCO(12) 1.900e+14 0.000 15.792 +CO2(17)+CH(9)=CO(10)+HCO(12) 1.900e+14 0.000 15.792 ! Reaction index: Chemkin #110; RMG #107 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2O(15), CH2CO(25); CH(9), H(4); -CH(9)+CH2O(15)=H(4)+CH2CO(25) 9.460e+13 0.000 -0.515 +CH2O(15)+CH(9)=CH2CO(25)+H(4) 9.460e+13 0.000 -0.515 ! Reaction index: Chemkin #111; RMG #108 ! Library reaction: GRI-Mech3.0 ! Flux pairs: HCCO(23), C2H2(22); CH(9), CO(10); -CH(9)+HCCO(23)=CO(10)+C2H2(22) 5.000e+13 0.000 0.000 +HCCO(23)+CH(9)=C2H2(22)+CO(10) 5.000e+13 0.000 0.000 ! Reaction index: Chemkin #112; RMG #109 ! Library reaction: GRI-Mech3.0 @@ -1187,22 +859,22 @@ H2(3)+CH2(11)=H(4)+CH3(14) 5.000e+05 2.000 7.230 ! Reaction index: Chemkin #114; RMG #111 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2(11), C2H2(22); CH2(11), H2(3); -CH2(11)+CH2(11)=H2(3)+C2H2(22) 1.600e+15 0.000 11.944 +CH2(11)+CH2(11)=C2H2(22)+H2(3) 1.600e+15 0.000 11.944 ! Reaction index: Chemkin #115; RMG #112 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3(14), C2H4(26); CH2(11), H(4); -CH2(11)+CH3(14)=H(4)+C2H4(26) 4.000e+13 0.000 0.000 +CH2(11)+CH3(14)=C2H4(26)+H(4) 4.000e+13 0.000 0.000 ! Reaction index: Chemkin #116; RMG #113 ! Library reaction: GRI-Mech3.0 -! Flux pairs: CH4(16), CH3(14); CH2(11), CH3(14); -CH2(11)+CH4(16)=CH3(14)+CH3(14) 2.460e+06 2.000 8.270 +! Flux pairs: CH2(11), CH3(14); CH4(16), CH3(14); +CH4(16)+CH2(11)=CH3(14)+CH3(14) 2.460e+06 2.000 8.270 ! Reaction index: Chemkin #117; RMG #114 ! Library reaction: GRI-Mech3.0 ! Flux pairs: HCCO(23), C2H3(24); CH2(11), CO(10); -CH2(11)+HCCO(23)=CO(10)+C2H3(24) 3.000e+13 0.000 0.000 +HCCO(23)+CH2(11)=C2H3(24)+CO(10) 3.000e+13 0.000 0.000 ! Reaction index: Chemkin #118; RMG #115 ! Library reaction: GRI-Mech3.0 @@ -1212,7 +884,7 @@ O2(7)+CH2(S)(13)=H(4)+OH(5)+CO(10) 2.800e+13 0.000 0.000 ! Reaction index: Chemkin #119; RMG #116 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2(S)(13), CO(10); O2(7), H2O(28); -O2(7)+CH2(S)(13)=CO(10)+H2O(28) 1.200e+13 0.000 0.000 +O2(7)+CH2(S)(13)=H2O(28)+CO(10) 1.200e+13 0.000 0.000 ! Reaction index: Chemkin #120; RMG #117 ! Library reaction: GRI-Mech3.0 @@ -1222,17 +894,17 @@ H2(3)+CH2(S)(13)=H(4)+CH3(14) 7.000e+13 0.000 0.000 ! Reaction index: Chemkin #121; RMG #118 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2(S)(13), CH2(11); H2O(28), H2O(28); -CH2(S)(13)+H2O(28)=CH2(11)+H2O(28) 3.000e+13 0.000 0.000 +H2O(28)+CH2(S)(13)=H2O(28)+CH2(11) 3.000e+13 0.000 0.000 ! Reaction index: Chemkin #122; RMG #119 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3(14), C2H4(26); CH2(S)(13), H(4); -CH2(S)(13)+CH3(14)=H(4)+C2H4(26) 1.200e+13 0.000 -0.570 +CH2(S)(13)+CH3(14)=C2H4(26)+H(4) 1.200e+13 0.000 -0.570 ! Reaction index: Chemkin #123; RMG #120 ! Library reaction: GRI-Mech3.0 -! Flux pairs: CH4(16), CH3(14); CH2(S)(13), CH3(14); -CH2(S)(13)+CH4(16)=CH3(14)+CH3(14) 1.600e+13 0.000 -0.570 +! Flux pairs: CH2(S)(13), CH3(14); CH4(16), CH3(14); +CH4(16)+CH2(S)(13)=CH3(14)+CH3(14) 1.600e+13 0.000 -0.570 ! Reaction index: Chemkin #124; RMG #121 ! Library reaction: GRI-Mech3.0 @@ -1242,22 +914,22 @@ CO(10)+CH2(S)(13)=CO(10)+CH2(11) 9.000e+12 0.000 0.000 ! Reaction index: Chemkin #125; RMG #122 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CO2(17), CO2(17); CH2(S)(13), CH2(11); -CH2(S)(13)+CO2(17)=CH2(11)+CO2(17) 7.000e+12 0.000 0.000 +CO2(17)+CH2(S)(13)=CO2(17)+CH2(11) 7.000e+12 0.000 0.000 ! Reaction index: Chemkin #126; RMG #123 ! Library reaction: GRI-Mech3.0 -! Flux pairs: CO2(17), CH2O(15); CH2(S)(13), CO(10); -CH2(S)(13)+CO2(17)=CO(10)+CH2O(15) 1.400e+13 0.000 0.000 +! Flux pairs: CO2(17), CO(10); CH2(S)(13), CH2O(15); +CO2(17)+CH2(S)(13)=CH2O(15)+CO(10) 1.400e+13 0.000 0.000 ! Reaction index: Chemkin #127; RMG #124 ! Library reaction: GRI-Mech3.0 ! Flux pairs: ethane(1), C2H5(27); CH2(S)(13), CH3(14); -CH2(S)(13)+ethane(1)=CH3(14)+C2H5(27) 4.000e+13 0.000 -0.550 +ethane(1)+CH2(S)(13)=C2H5(27)+CH3(14) 4.000e+13 0.000 -0.550 ! Reaction index: Chemkin #128; RMG #125 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3(14), CH3O(19); O2(7), O(2); -O2(7)+CH3(14)=O(2)+CH3O(19) 3.560e+13 0.000 30.480 +O2(7)+CH3(14)=CH3O(19)+O(2) 3.560e+13 0.000 30.480 ! Reaction index: Chemkin #129; RMG #126 ! Library reaction: GRI-Mech3.0 @@ -1267,47 +939,47 @@ O2(7)+CH3(14)=OH(5)+CH2O(15) 2.310e+12 0.000 20.315 ! Reaction index: Chemkin #130; RMG #127 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3(14), CH4(16); H2O2(8), HO2(6); -H2O2(8)+CH3(14)=HO2(6)+CH4(16) 2.450e+04 2.470 5.180 +H2O2(8)+CH3(14)=CH4(16)+HO2(6) 2.450e+04 2.470 5.180 ! Reaction index: Chemkin #131; RMG #128 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3(14), C2H5(27); CH3(14), H(4); -CH3(14)+CH3(14)=H(4)+C2H5(27) 6.840e+12 0.100 10.600 +CH3(14)+CH3(14)=C2H5(27)+H(4) 6.840e+12 0.100 10.600 ! Reaction index: Chemkin #132; RMG #129 ! Library reaction: GRI-Mech3.0 ! Flux pairs: HCO(12), CO(10); CH3(14), CH4(16); -HCO(12)+CH3(14)=CO(10)+CH4(16) 2.648e+13 0.000 0.000 +HCO(12)+CH3(14)=CH4(16)+CO(10) 2.648e+13 0.000 0.000 ! Reaction index: Chemkin #133; RMG #130 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2O(15), HCO(12); CH3(14), CH4(16); -CH3(14)+CH2O(15)=HCO(12)+CH4(16) 3.320e+03 2.810 5.860 +CH2O(15)+CH3(14)=CH4(16)+HCO(12) 3.320e+03 2.810 5.860 ! Reaction index: Chemkin #134; RMG #131 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3OH(20), CH2OH(18); CH3(14), CH4(16); -CH3(14)+CH3OH(20)=CH4(16)+CH2OH(18) 3.000e+07 1.500 9.940 +CH3OH(20)+CH3(14)=CH4(16)+CH2OH(18) 3.000e+07 1.500 9.940 ! Reaction index: Chemkin #135; RMG #132 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3OH(20), CH3O(19); CH3(14), CH4(16); -CH3(14)+CH3OH(20)=CH3O(19)+CH4(16) 1.000e+07 1.500 9.940 +CH3OH(20)+CH3(14)=CH4(16)+CH3O(19) 1.000e+07 1.500 9.940 ! Reaction index: Chemkin #136; RMG #133 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H4(26), C2H3(24); CH3(14), CH4(16); -CH3(14)+C2H4(26)=CH4(16)+C2H3(24) 2.270e+05 2.000 9.200 +C2H4(26)+CH3(14)=CH4(16)+C2H3(24) 2.270e+05 2.000 9.200 ! Reaction index: Chemkin #137; RMG #134 ! Library reaction: GRI-Mech3.0 ! Flux pairs: ethane(1), C2H5(27); CH3(14), CH4(16); -CH3(14)+ethane(1)=CH4(16)+C2H5(27) 6.140e+06 1.740 10.450 +ethane(1)+CH3(14)=CH4(16)+C2H5(27) 6.140e+06 1.740 10.450 ! Reaction index: Chemkin #138; RMG #135 ! Library reaction: GRI-Mech3.0 ! Flux pairs: HCO(12), CO(10); H2O(28), H(4); H2O(28), H2O(28); -HCO(12)+H2O(28)=H(4)+CO(10)+H2O(28) 1.500e+18 -1.000 17.000 +H2O(28)+HCO(12)=H2O(28)+H(4)+CO(10) 1.500e+18 -1.000 17.000 ! Reaction index: Chemkin #139; RMG #136 ! Library reaction: GRI-Mech3.0 @@ -1317,42 +989,42 @@ O2(7)+HCO(12)=HO2(6)+CO(10) 1.345e+13 0.000 0.400 ! Reaction index: Chemkin #140; RMG #137 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2OH(18), CH2O(15); O2(7), HO2(6); -O2(7)+CH2OH(18)=HO2(6)+CH2O(15) 1.800e+13 0.000 0.900 +CH2OH(18)+O2(7)=HO2(6)+CH2O(15) 1.800e+13 0.000 0.900 ! Reaction index: Chemkin #141; RMG #138 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3O(19), CH2O(15); O2(7), HO2(6); -O2(7)+CH3O(19)=HO2(6)+CH2O(15) 4.280e-13 7.600 -3.530 +CH3O(19)+O2(7)=HO2(6)+CH2O(15) 4.280e-13 7.600 -3.530 ! Reaction index: Chemkin #142; RMG #139 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H(21), HCO(12); O2(7), CO(10); -O2(7)+C2H(21)=CO(10)+HCO(12) 1.000e+13 0.000 -0.755 +C2H(21)+O2(7)=CO(10)+HCO(12) 1.000e+13 0.000 -0.755 ! Reaction index: Chemkin #143; RMG #140 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H(21), C2H2(22); H2(3), H(4); -H2(3)+C2H(21)=H(4)+C2H2(22) 5.680e+10 0.900 1.993 +C2H(21)+H2(3)=C2H2(22)+H(4) 5.680e+10 0.900 1.993 ! Reaction index: Chemkin #144; RMG #141 ! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H3(24), CH2O(15); O2(7), HCO(12); -O2(7)+C2H3(24)=HCO(12)+CH2O(15) 4.580e+16 -1.390 1.015 +! Flux pairs: C2H3(24), HCO(12); O2(7), CH2O(15); +C2H3(24)+O2(7)=CH2O(15)+HCO(12) 4.580e+16 -1.390 1.015 ! Reaction index: Chemkin #145; RMG #142 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H5(27), C2H4(26); O2(7), HO2(6); -O2(7)+C2H5(27)=HO2(6)+C2H4(26) 8.400e+11 0.000 3.875 +C2H5(27)+O2(7)=C2H4(26)+HO2(6) 8.400e+11 0.000 3.875 ! Reaction index: Chemkin #146; RMG #143 ! Library reaction: GRI-Mech3.0 ! Flux pairs: HCCO(23), CO(10); O2(7), OH(5); O2(7), CO(10); -O2(7)+HCCO(23)=OH(5)+CO(10)+CO(10) 3.200e+12 0.000 0.854 +HCCO(23)+O2(7)=OH(5)+CO(10)+CO(10) 3.200e+12 0.000 0.854 ! Reaction index: Chemkin #147; RMG #144 ! Library reaction: GRI-Mech3.0 ! Flux pairs: HCCO(23), C2H2(22); HCCO(23), CO(10); HCCO(23), CO(10); -HCCO(23)+HCCO(23)=CO(10)+CO(10)+C2H2(22) 1.000e+13 0.000 0.000 +HCCO(23)+HCCO(23)=C2H2(22)+CO(10)+CO(10) 1.000e+13 0.000 0.000 ! Reaction index: Chemkin #148; RMG #145 ! Library reaction: GRI-Mech3.0 @@ -1362,12 +1034,12 @@ O(2)+CH3(14)=>H2(3)+H(4)+CO(10) 3.370e+13 0.000 0.000 ! Reaction index: Chemkin #149; RMG #146 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H4(26), CH2CHO(31); O(2), H(4); -O(2)+C2H4(26)=H(4)+CH2CHO(31) 6.700e+06 1.830 0.220 +C2H4(26)+O(2)=CH2CHO(31)+H(4) 6.700e+06 1.830 0.220 ! Reaction index: Chemkin #150; RMG #147 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H5(27), CH3CHO(32); O(2), H(4); -O(2)+C2H5(27)=H(4)+CH3CHO(32) 1.096e+14 0.000 0.000 +C2H5(27)+O(2)=CH3CHO(32)+H(4) 1.096e+14 0.000 0.000 ! Reaction index: Chemkin #151; RMG #148 ! Library reaction: GRI-Mech3.0 @@ -1377,7 +1049,7 @@ OH(5)+CH3(14)=>H2(3)+CH2O(15) 8.000e+09 0.500 -1.755 ! Reaction index: Chemkin #152; RMG #149 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2(11), CO2(17); O2(7), H(4); O2(7), H(4); -O2(7)+CH2(11)=>H(4)+H(4)+CO2(17) 5.800e+12 0.000 1.500 +O2(7)+CH2(11)=>CO2(17)+H(4)+H(4) 5.800e+12 0.000 1.500 ! Reaction index: Chemkin #153; RMG #150 ! Library reaction: GRI-Mech3.0 @@ -1387,127 +1059,127 @@ O2(7)+CH2(11)=O(2)+CH2O(15) 2.400e+12 0.000 1.500 ! Reaction index: Chemkin #154; RMG #151 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2(11), C2H2(22); CH2(11), H(4); CH2(11), H(4); -CH2(11)+CH2(11)=>H(4)+H(4)+C2H2(22) 2.000e+14 0.000 10.989 +CH2(11)+CH2(11)=>C2H2(22)+H(4)+H(4) 2.000e+14 0.000 10.989 ! Reaction index: Chemkin #155; RMG #152 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2(S)(13), CH2O(15); H2O(28), H2(3); -CH2(S)(13)+H2O(28)=>H2(3)+CH2O(15) 6.820e+10 0.250 -0.935 +H2O(28)+CH2(S)(13)=>H2(3)+CH2O(15) 6.820e+10 0.250 -0.935 ! Reaction index: Chemkin #156; RMG #153 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H3(24), CH2CHO(31); O2(7), O(2); -O2(7)+C2H3(24)=O(2)+CH2CHO(31) 3.030e+11 0.290 0.011 +C2H3(24)+O2(7)=CH2CHO(31)+O(2) 3.030e+11 0.290 0.011 ! Reaction index: Chemkin #157; RMG #154 ! Library reaction: GRI-Mech3.0 ! Flux pairs: C2H3(24), C2H2(22); O2(7), HO2(6); -O2(7)+C2H3(24)=HO2(6)+C2H2(22) 1.337e+06 1.610 -0.384 +C2H3(24)+O2(7)=C2H2(22)+HO2(6) 1.337e+06 1.610 -0.384 ! Reaction index: Chemkin #158; RMG #155 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3CHO(32), CH2CHO(31); O(2), OH(5); -O(2)+CH3CHO(32)=OH(5)+CH2CHO(31) 2.920e+12 0.000 1.808 +CH3CHO(32)+O(2)=CH2CHO(31)+OH(5) 2.920e+12 0.000 1.808 ! Reaction index: Chemkin #159; RMG #156 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3CHO(32), CO(10); O(2), OH(5); O(2), CH3(14); -O(2)+CH3CHO(32)=>OH(5)+CO(10)+CH3(14) 2.920e+12 0.000 1.808 +CH3CHO(32)+O(2)=>OH(5)+CO(10)+CH3(14) 2.920e+12 0.000 1.808 ! Reaction index: Chemkin #160; RMG #157 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3CHO(32), CO(10); O2(7), HO2(6); O2(7), CH3(14); -O2(7)+CH3CHO(32)=>HO2(6)+CO(10)+CH3(14) 3.010e+13 0.000 39.150 +CH3CHO(32)+O2(7)=>HO2(6)+CO(10)+CH3(14) 3.010e+13 0.000 39.150 ! Reaction index: Chemkin #161; RMG #158 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3CHO(32), CH2CHO(31); H(4), H2(3); -H(4)+CH3CHO(32)=H2(3)+CH2CHO(31) 2.050e+09 1.160 2.405 +CH3CHO(32)+H(4)=CH2CHO(31)+H2(3) 2.050e+09 1.160 2.405 ! Reaction index: Chemkin #162; RMG #159 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3CHO(32), CO(10); H(4), H2(3); H(4), CH3(14); -H(4)+CH3CHO(32)=>H2(3)+CO(10)+CH3(14) 2.050e+09 1.160 2.405 +CH3CHO(32)+H(4)=>H2(3)+CO(10)+CH3(14) 2.050e+09 1.160 2.405 ! Reaction index: Chemkin #163; RMG #160 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3CHO(32), CO(10); OH(5), H2O(28); OH(5), CH3(14); -OH(5)+CH3CHO(32)=>CO(10)+CH3(14)+H2O(28) 2.343e+10 0.730 -1.113 +CH3CHO(32)+OH(5)=>H2O(28)+CO(10)+CH3(14) 2.343e+10 0.730 -1.113 ! Reaction index: Chemkin #164; RMG #161 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3CHO(32), CO(10); HO2(6), H2O2(8); HO2(6), CH3(14); -HO2(6)+CH3CHO(32)=>H2O2(8)+CO(10)+CH3(14) 3.010e+12 0.000 11.923 +CH3CHO(32)+HO2(6)=>H2O2(8)+CO(10)+CH3(14) 3.010e+12 0.000 11.923 ! Reaction index: Chemkin #165; RMG #162 ! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3CHO(32), CO(10); CH3(14), CH3(14); CH3(14), CH4(16); -CH3(14)+CH3CHO(32)=>CO(10)+CH3(14)+CH4(16) 2.720e+06 1.770 5.920 +! Flux pairs: CH3CHO(32), CO(10); CH3(14), CH4(16); CH3(14), CH3(14); +CH3CHO(32)+CH3(14)=>CH4(16)+CO(10)+CH3(14) 2.720e+06 1.770 5.920 ! Reaction index: Chemkin #166; RMG #163 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2CHO(31), CO2(17); O(2), H(4); O(2), CH2(11); -O(2)+CH2CHO(31)=>H(4)+CH2(11)+CO2(17) 1.500e+14 0.000 0.000 +CH2CHO(31)+O(2)=>CO2(17)+H(4)+CH2(11) 1.500e+14 0.000 0.000 ! Reaction index: Chemkin #167; RMG #164 ! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CHO(31), CH2O(15); O2(7), OH(5); O2(7), CO(10); -O2(7)+CH2CHO(31)=>OH(5)+CO(10)+CH2O(15) 1.810e+10 0.000 0.000 +! Flux pairs: CH2CHO(31), CO(10); O2(7), OH(5); O2(7), CH2O(15); +CH2CHO(31)+O2(7)=>OH(5)+CH2O(15)+CO(10) 1.810e+10 0.000 0.000 ! Reaction index: Chemkin #168; RMG #165 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2CHO(31), HCO(12); O2(7), OH(5); O2(7), HCO(12); -O2(7)+CH2CHO(31)=>OH(5)+HCO(12)+HCO(12) 2.350e+10 0.000 0.000 +CH2CHO(31)+O2(7)=>OH(5)+HCO(12)+HCO(12) 2.350e+10 0.000 0.000 ! Reaction index: Chemkin #169; RMG #166 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2CHO(31), HCO(12); H(4), CH3(14); -H(4)+CH2CHO(31)=HCO(12)+CH3(14) 2.200e+13 0.000 0.000 +CH2CHO(31)+H(4)=HCO(12)+CH3(14) 2.200e+13 0.000 0.000 ! Reaction index: Chemkin #170; RMG #167 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2CHO(31), CH2CO(25); H(4), H2(3); -H(4)+CH2CHO(31)=H2(3)+CH2CO(25) 1.100e+13 0.000 0.000 +CH2CHO(31)+H(4)=CH2CO(25)+H2(3) 1.100e+13 0.000 0.000 ! Reaction index: Chemkin #171; RMG #168 ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH2CHO(31), CH2CO(25); OH(5), H2O(28); -OH(5)+CH2CHO(31)=H2O(28)+CH2CO(25) 1.200e+13 0.000 0.000 +CH2CHO(31)+OH(5)=CH2CO(25)+H2O(28) 1.200e+13 0.000 0.000 ! Reaction index: Chemkin #172; RMG #169 ! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CHO(31), CH2OH(18); OH(5), HCO(12); -OH(5)+CH2CHO(31)=HCO(12)+CH2OH(18) 3.010e+13 0.000 0.000 +! Flux pairs: CH2CHO(31), HCO(12); OH(5), CH2OH(18); +CH2CHO(31)+OH(5)=CH2OH(18)+HCO(12) 3.010e+13 0.000 0.000 ! Reaction index: Chemkin #173; RMG #170 ! Library reaction: GRI-Mech3.0 ! Flux pairs: O(2), O2(7); O(2), O2(7); O(2)+O(2)+M=O2(7)+M 1.200e+17 -1.000 0.000 -ethane(1)/3.00/ CO2(17)/3.60/ H2(3)/2.40/ H2O(28)/15.40/ CH4(16)/2.00/ Ar/0.83/ +CH4(16)/2.00/ CO2(17)/3.60/ H2(3)/2.40/ H2O(28)/15.40/ ethane(1)/3.00/ Ar/0.83/ ! Reaction index: Chemkin #174; RMG #171 ! Library reaction: GRI-Mech3.0 ! Flux pairs: O(2), OH(5); H(4), OH(5); O(2)+H(4)+M=OH(5)+M 5.000e+17 -1.000 0.000 -CH4(16)/2.00/ ethane(1)/3.00/ CO2(17)/2.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ +H2O(28)/6.00/ H2(3)/2.00/ Ar/0.70/ CH4(16)/2.00/ ethane(1)/3.00/ CO2(17)/2.00/ ! Reaction index: Chemkin #175; RMG #172 ! Library reaction: GRI-Mech3.0 ! Flux pairs: H(4), HO2(6); O2(7), HO2(6); H(4)+O2(7)+M=HO2(6)+M 2.800e+18 -0.860 0.000 -CO2(17)/1.50/ H2O(28)/0.00/ ethane(1)/1.50/ N2/0.00/ O2(7)/0.00/ Ar/0.00/ +CO2(17)/1.50/ N2/0.00/ ethane(1)/1.50/ O2(7)/0.00/ H2O(28)/0.00/ Ar/0.00/ ! Reaction index: Chemkin #176; RMG #173 ! Library reaction: GRI-Mech3.0 ! Flux pairs: H(4), H2(3); H(4), H2(3); H(4)+H(4)+M=H2(3)+M 1.000e+18 -1.000 0.000 -H2O(28)/0.00/ H2(3)/0.00/ Ar/0.63/ CH4(16)/2.00/ ethane(1)/3.00/ CO2(17)/0.00/ +CH4(16)/2.00/ H2(3)/0.00/ CO2(17)/0.00/ H2O(28)/0.00/ ethane(1)/3.00/ Ar/0.63/ ! Reaction index: Chemkin #177; RMG #174 ! Library reaction: GRI-Mech3.0 ! Flux pairs: H(4), H2O(28); OH(5), H2O(28); H(4)+OH(5)+M=H2O(28)+M 2.200e+22 -2.000 0.000 -ethane(1)/3.00/ H2(3)/0.73/ CH4(16)/2.00/ Ar/0.38/ H2O(28)/3.65/ +ethane(1)/3.00/ Ar/0.38/ CH4(16)/2.00/ H2O(28)/3.65/ H2(3)/0.73/ ! Reaction index: Chemkin #178; RMG #175 ! Library reaction: GRI-Mech3.0 @@ -1519,14 +1191,14 @@ CH4(16)/2.00/ CO2(17)/2.00/ ethane(1)/3.00/ H2O(28)/0.00/ H2(3)/2.00/ ! Library reaction: GRI-Mech3.0 ! Flux pairs: O(2), CO2(17); CO(10), CO2(17); O(2)+CO(10)(+M)=CO2(17)(+M) 1.800e+10 0.000 2.385 -O2(7)/6.00/ CO2(17)/3.50/ H2(3)/2.00/ ethane(1)/3.00/ CH4(16)/2.00/ H2O(28)/6.00/ Ar/0.50/ +CH4(16)/2.00/ O2(7)/6.00/ CO2(17)/3.50/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.50/ LOW/ 6.020e+14 0.000 3.000 / ! Reaction index: Chemkin #180; RMG #177 ! Library reaction: GRI-Mech3.0 ! Flux pairs: H(4), CH3(14); CH2(11), CH3(14); H(4)+CH2(11)(+M)=CH3(14)(+M) 6.000e+14 0.000 0.000 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ LOW/ 1.040e+26 -2.760 1.600 / TROE/ 5.620e-01 91 5.84e+03 8.55e+03 / @@ -1534,7 +1206,7 @@ CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ ! Library reaction: GRI-Mech3.0 ! Flux pairs: H(4), CH4(16); CH3(14), CH4(16); H(4)+CH3(14)(+M)=CH4(16)(+M) 1.390e+16 -0.534 0.536 -CO2(17)/2.00/ CH4(16)/3.00/ ethane(1)/3.00/ H2O(28)/6.00/ H2(3)/2.00/ Ar/0.70/ +CO2(17)/2.00/ CH4(16)/3.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ LOW/ 2.620e+33 -4.760 2.440 / TROE/ 7.830e-01 74 2.94e+03 6.96e+03 / @@ -1542,7 +1214,7 @@ CO2(17)/2.00/ CH4(16)/3.00/ ethane(1)/3.00/ H2O(28)/6.00/ H2(3)/2.00/ Ar/0.70/ ! Library reaction: GRI-Mech3.0 ! Flux pairs: H(4), CH2O(15); HCO(12), CH2O(15); H(4)+HCO(12)(+M)=CH2O(15)(+M) 1.090e+12 0.480 -0.260 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ LOW/ 2.470e+24 -2.570 0.425 / TROE/ 7.824e-01 271 2.76e+03 6.57e+03 / @@ -1550,7 +1222,7 @@ CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ ! Library reaction: GRI-Mech3.0 ! Flux pairs: H(4), CH2OH(18); CH2O(15), CH2OH(18); H(4)+CH2O(15)(+M)=CH2OH(18)(+M) 5.400e+11 0.454 3.600 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ +CO2(17)/2.00/ H2O(28)/6.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ LOW/ 1.270e+32 -4.820 6.530 / TROE/ 7.187e-01 103 1.29e+03 4.16e+03 / @@ -1558,62 +1230,62 @@ CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ ! Library reaction: GRI-Mech3.0 ! Flux pairs: H(4), CH3O(19); CH2O(15), CH3O(19); H(4)+CH2O(15)(+M)=CH3O(19)(+M) 5.400e+11 0.454 2.600 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ LOW/ 2.200e+30 -4.800 5.560 / TROE/ 7.580e-01 94 1.56e+03 4.2e+03 / ! Reaction index: Chemkin #185; RMG #182 ! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), CH3OH(20); CH2OH(18), CH3OH(20); -H(4)+CH2OH(18)(+M)=CH3OH(20)(+M) 1.055e+12 0.500 0.086 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ +! Flux pairs: CH2OH(18), CH3OH(20); H(4), CH3OH(20); +CH2OH(18)+H(4)(+M)=CH3OH(20)(+M) 1.055e+12 0.500 0.086 +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ LOW/ 4.360e+31 -4.650 5.080 / TROE/ 6.000e-01 100 9e+04 1e+04 / ! Reaction index: Chemkin #186; RMG #183 ! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), CH3OH(20); CH3O(19), CH3OH(20); -H(4)+CH3O(19)(+M)=CH3OH(20)(+M) 2.430e+12 0.515 0.050 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2O(28)/6.00/ H2(3)/2.00/ +! Flux pairs: CH3O(19), CH3OH(20); H(4), CH3OH(20); +CH3O(19)+H(4)(+M)=CH3OH(20)(+M) 2.430e+12 0.515 0.050 +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ LOW/ 4.660e+41 -7.440 14.080 / TROE/ 7.000e-01 100 9e+04 1e+04 / ! Reaction index: Chemkin #187; RMG #184 ! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), C2H2(22); C2H(21), C2H2(22); -H(4)+C2H(21)(+M)=C2H2(22)(+M) 1.000e+17 -1.000 0.000 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ +! Flux pairs: C2H(21), C2H2(22); H(4), C2H2(22); +C2H(21)+H(4)(+M)=C2H2(22)(+M) 1.000e+17 -1.000 0.000 +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ LOW/ 3.750e+33 -4.800 1.900 / TROE/ 6.464e-01 132 1.32e+03 5.57e+03 / ! Reaction index: Chemkin #188; RMG #185 ! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), C2H3(24); C2H2(22), C2H3(24); -H(4)+C2H2(22)(+M)=C2H3(24)(+M) 5.600e+12 0.000 2.400 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ +! Flux pairs: C2H2(22), C2H3(24); H(4), C2H3(24); +C2H2(22)+H(4)(+M)=C2H3(24)(+M) 5.600e+12 0.000 2.400 +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ Ar/0.70/ H2O(28)/6.00/ LOW/ 3.800e+40 -7.270 7.220 / TROE/ 7.507e-01 98.5 1.3e+03 4.17e+03 / ! Reaction index: Chemkin #189; RMG #186 ! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), C2H4(26); C2H3(24), C2H4(26); -H(4)+C2H3(24)(+M)=C2H4(26)(+M) 6.080e+12 0.270 0.280 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ +! Flux pairs: C2H3(24), C2H4(26); H(4), C2H4(26); +C2H3(24)+H(4)(+M)=C2H4(26)(+M) 6.080e+12 0.270 0.280 +CH4(16)/2.00/ CO2(17)/2.00/ ethane(1)/3.00/ H2O(28)/6.00/ H2(3)/2.00/ Ar/0.70/ LOW/ 1.400e+30 -3.860 3.320 / TROE/ 7.820e-01 208 2.66e+03 6.1e+03 / ! Reaction index: Chemkin #190; RMG #187 ! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), C2H5(27); C2H4(26), C2H5(27); -H(4)+C2H4(26)(+M)=C2H5(27)(+M) 5.400e+11 0.454 1.820 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ +! Flux pairs: C2H4(26), C2H5(27); H(4), C2H5(27); +C2H4(26)+H(4)(+M)=C2H5(27)(+M) 5.400e+11 0.454 1.820 +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ LOW/ 6.000e+41 -7.620 6.970 / TROE/ 9.753e-01 210 984 4.37e+03 / ! Reaction index: Chemkin #191; RMG #188 ! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), ethane(1); C2H5(27), ethane(1); -H(4)+C2H5(27)(+M)=ethane(1)(+M) 5.210e+17 -0.990 1.580 +! Flux pairs: C2H5(27), ethane(1); H(4), ethane(1); +C2H5(27)+H(4)(+M)=ethane(1)(+M) 5.210e+17 -0.990 1.580 CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ LOW/ 1.990e+41 -7.080 6.685 / TROE/ 8.422e-01 125 2.22e+03 6.88e+03 / @@ -1622,7 +1294,7 @@ CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ ! Library reaction: GRI-Mech3.0 ! Flux pairs: H2(3), CH2O(15); CO(10), CH2O(15); H2(3)+CO(10)(+M)=CH2O(15)(+M) 4.300e+07 1.500 79.600 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ LOW/ 5.070e+27 -3.420 84.350 / TROE/ 9.320e-01 197 1.54e+03 1.03e+04 / @@ -1630,7 +1302,7 @@ CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ ! Library reaction: GRI-Mech3.0 ! Flux pairs: OH(5), H2O2(8); OH(5), H2O2(8); OH(5)+OH(5)(+M)=H2O2(8)(+M) 7.400e+13 -0.370 0.000 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ +CO2(17)/2.00/ H2O(28)/6.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ Ar/0.70/ LOW/ 2.300e+18 -0.900 -1.700 / TROE/ 7.346e-01 94 1.76e+03 5.18e+03 / @@ -1638,15 +1310,15 @@ CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ ! Library reaction: GRI-Mech3.0 ! Flux pairs: OH(5), CH3OH(20); CH3(14), CH3OH(20); OH(5)+CH3(14)(+M)=CH3OH(20)(+M) 2.790e+18 -1.430 1.330 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ LOW/ 4.000e+36 -5.920 3.140 / TROE/ 4.120e-01 195 5.9e+03 6.39e+03 / ! Reaction index: Chemkin #195; RMG #192 ! Library reaction: GRI-Mech3.0 -! Flux pairs: CO(10), HCCO(23); CH(9), HCCO(23); -CO(10)+CH(9)(+M)=HCCO(23)(+M) 5.000e+13 0.000 0.000 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ +! Flux pairs: CH(9), HCCO(23); CO(10), HCCO(23); +CH(9)+CO(10)(+M)=HCCO(23)(+M) 5.000e+13 0.000 0.000 +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ LOW/ 2.690e+28 -3.740 1.936 / TROE/ 5.757e-01 237 1.65e+03 5.07e+03 / @@ -1654,15 +1326,15 @@ CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ ! Library reaction: GRI-Mech3.0 ! Flux pairs: CO(10), CH2CO(25); CH2(11), CH2CO(25); CO(10)+CH2(11)(+M)=CH2CO(25)(+M) 8.100e+11 0.500 4.510 -CH4(16)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CO2(17)/2.00/ Ar/0.70/ +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ LOW/ 2.690e+33 -5.110 7.095 / TROE/ 5.907e-01 275 1.23e+03 5.18e+03 / ! Reaction index: Chemkin #197; RMG #194 ! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(S)(13), CH3OH(20); H2O(28), CH3OH(20); -CH2(S)(13)+H2O(28)(+M)=CH3OH(20)(+M) 4.820e+17 -1.160 1.145 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ +! Flux pairs: H2O(28), CH3OH(20); CH2(S)(13), CH3OH(20); +H2O(28)+CH2(S)(13)(+M)=CH3OH(20)(+M) 4.820e+17 -1.160 1.145 +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ LOW/ 1.880e+38 -6.360 5.040 / TROE/ 6.027e-01 208 3.92e+03 1.02e+04 / @@ -1670,14 +1342,14 @@ CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ ! Library reaction: GRI-Mech3.0 ! Flux pairs: CH3(14), ethane(1); CH3(14), ethane(1); CH3(14)+CH3(14)(+M)=ethane(1)(+M) 6.770e+16 -1.180 0.654 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ +CO2(17)/2.00/ H2O(28)/6.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ Ar/0.70/ LOW/ 3.400e+41 -7.030 2.762 / TROE/ 6.190e-01 73.2 1.18e+03 1e+04 / ! Reaction index: Chemkin #199; RMG #196 ! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H4(26), H2(3); C2H4(26), C2H2(22); -C2H4(26)(+M)=H2(3)+C2H2(22)(+M) 8.000e+12 0.440 86.770 +! Flux pairs: C2H4(26), C2H2(22); C2H4(26), H2(3); +C2H4(26)(+M)=C2H2(22)+H2(3)(+M) 8.000e+12 0.440 86.770 CH4(16)/2.00/ CO2(17)/2.00/ ethane(1)/3.00/ H2O(28)/6.00/ H2(3)/2.00/ Ar/0.70/ LOW/ 1.580e+51 -9.300 97.800 / TROE/ 7.345e-01 180 1.04e+03 5.42e+03 / @@ -1686,2249 +1358,3043 @@ CH4(16)/2.00/ CO2(17)/2.00/ ethane(1)/3.00/ H2O(28)/6.00/ H2(3)/2.00/ Ar/0.70/ ! Library reaction: GRI-Mech3.0 ! Flux pairs: H2(3), CH3(14); CH(9), CH3(14); H2(3)+CH(9)(+M)=CH3(14)(+M) 1.970e+12 0.430 -0.370 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ Ar/0.70/ CH4(16)/2.00/ +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ LOW/ 4.820e+25 -2.800 0.590 / TROE/ 5.780e-01 122 2.54e+03 9.36e+03 / ! Reaction index: Chemkin #201; RMG #198 ! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), CH2CHO(31); CH2CO(25), CH2CHO(31); -H(4)+CH2CO(25)(+M)=CH2CHO(31)(+M) 4.865e+11 0.422 -1.755 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ +! Flux pairs: CH2CO(25), CH2CHO(31); H(4), CH2CHO(31); +CH2CO(25)+H(4)(+M)=CH2CHO(31)(+M) 4.865e+11 0.422 -1.755 +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ LOW/ 1.012e+42 -7.630 3.854 / TROE/ 4.650e-01 201 1.77e+03 5.33e+03 / ! Reaction index: Chemkin #202; RMG #199 ! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), C3H8(33); C2H5(27), C3H8(33); -CH3(14)+C2H5(27)(+M)=C3H8(33)(+M) 9.430e+12 0.000 0.000 -CO2(17)/2.00/ H2O(28)/6.00/ ethane(1)/3.00/ H2(3)/2.00/ CH4(16)/2.00/ Ar/0.70/ +! Flux pairs: C2H5(27), C3H8(33); CH3(14), C3H8(33); +C2H5(27)+CH3(14)(+M)=C3H8(33)(+M) 9.430e+12 0.000 0.000 +CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ LOW/ 2.710e+74 -16.820 13.065 / TROE/ 1.527e-01 291 2.74e+03 7.75e+03 / ! Reaction index: Chemkin #203; RMG #272 ! Template reaction: H_Abstraction -! Flux pairs: O(2), OH(5); CH2(11), CH(9); -! Average of (NH_triplet_H;O_atom_triplet) -! Estimated using template (Xbirad_H;O_atom_triplet) for rate rule (CH2_triplet_H;O_atom_triplet) +! Flux pairs: O(2), OH(5); CH(9), C(29); +! Average of [Average of [NH_triplet_H;O_atom_triplet] + Average of [Average of [Cs/H2/OneDeN;O_atom_triplet] + Average of [NH2_rad_H;O_atom_triplet]] + +! X_H;O_atom_triplet] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_atom_triplet] for rate rule [C_doublet_H;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -9.19 kJ/mol, dGrxn(298 K) = -14.92 kJ/mol -O(2)+CH2(11)=OH(5)+CH(9) 3.400e+08 1.500 3.370 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -129.31 kJ/mol, dGrxn(298 K) = -121.73 kJ/mol +O(2)+CH(9)=C(29)+OH(5) 2.232e+09 1.250 0.000 + +! Reaction index: Chemkin #204; RMG #277 +! Template reaction: H_Abstraction +! Flux pairs: O(2), OH(5); CH2(S)(13), CH(9); +! Average of [NH_triplet_H;O_atom_triplet] +! Estimated using template [Xbirad_H;O_atom_triplet] for rate rule [CH2_singlet_H;O_atom_triplet] +! Multiplied by reaction path degeneracy 4 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -7.14 kJ/mol, dGrxn(298 K) = -21.50 kJ/mol +O(2)+CH2(S)(13)=OH(5)+CH(9) 6.800e+08 1.500 3.370 -! Reaction index: Chemkin #204; RMG #275 +! Reaction index: Chemkin #205; RMG #278 ! Template reaction: H_Abstraction ! Flux pairs: OH(5), O(2); CH2(11), CH3(14); -! Average of (Average of (Average of (Cs/H2/OneDeN;O_atom_triplet) + Average of (Cs/H2/OneDeN;O_atom_triplet)) + Average of (Average of -! (NH2_rad_H;O_atom_triplet) + Average of (NH2_rad_H;O_atom_triplet)) + Average of (Average of (Cs/H2/OneDeN;O_atom_triplet) + Average of -! (NH2_rad_H;O_atom_triplet))) -! Estimated using template (Xrad_H;Y_1centerbirad) for rate rule (OH_rad_H;CH2_triplet) +! Average of [Average of [Average of [Cs/H2/OneDeN;O_atom_triplet] + Average of [Cs/H2/OneDeN;O_atom_triplet]] + Average of [Average of +! [NH2_rad_H;O_atom_triplet] + Average of [NH2_rad_H;O_atom_triplet]] + Average of [Average of [Cs/H2/OneDeN;O_atom_triplet] + Average of +! [NH2_rad_H;O_atom_triplet]]] +! Estimated using template [Xrad_H;Y_1centerbirad] for rate rule [OH_rad_H;CH2_triplet] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -33.31 kJ/mol, dGrxn(298 K) = -23.60 kJ/mol OH(5)+CH2(11)=O(2)+CH3(14) 4.806e+10 0.750 -0.445 -! Reaction index: Chemkin #205; RMG #291 +! Reaction index: Chemkin #206; RMG #294 ! Template reaction: Disproportionation ! Flux pairs: O(2), OH(5); C2H3(24), C2H2(22); -! Average of (Average of (O_atom_triplet;Cds/H2_d_N3rad)) -! Estimated using template (O_atom_triplet;CH_d_Rrad) for rate rule (O_atom_triplet;Cd_Cdrad) +! Average of [O_atom_triplet;Cds/H2_d_N3rad] +! Estimated using template [O_atom_triplet;Cds/H2_d_Rrad] for rate rule [O_atom_triplet;Cds/H2_d_Crad] ! Multiplied by reaction path degeneracy 2 -O(2)+C2H3(24)=OH(5)+C2H2(22) 3.400e+08 1.500 -0.890 +C2H3(24)+O(2)=C2H2(22)+OH(5) 3.400e+08 1.500 -0.890 -! Reaction index: Chemkin #206; RMG #297 +! Reaction index: Chemkin #207; RMG #300 ! Template reaction: H_Abstraction ! Flux pairs: OH(5), O(2); C2H3(24), C2H4(26); -! Average of (Average of (Average of (Average of (C/H3/Cs;Cd_Cd\H2_pri_rad) + Average of (Average of (C/H2/CsO;Cd_Cd\H2_pri_rad)) + Average of (Average -! of (Average of (C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad)))))) -! Estimated using template (X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H2_pri_rad) for rate rule (OH_rad_H;Cd_Cd\H2_pri_rad) +! Average of [Average of [Average of [Average of [C/H3/Cs;Cd_Cd\H2_pri_rad] + Average of [Average of [C/H2/CsO;Cd_Cd\H2_pri_rad]] + Average of [Average +! of [Average of [C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad]]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H2_pri_rad] for rate rule [OH_rad_H;Cd_Cd\H2_pri_rad] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -35.12 kJ/mol, dGrxn(298 K) = -20.57 kJ/mol -OH(5)+C2H3(24)=O(2)+C2H4(26) 2.951e-02 3.927 1.663 +C2H3(24)+OH(5)=C2H4(26)+O(2) 2.951e-02 3.927 1.663 -! Reaction index: Chemkin #207; RMG #298 +! Reaction index: Chemkin #208; RMG #301 ! Template reaction: Disproportionation ! Flux pairs: O(2), OH(5); C2H5(27), C2H4(26); -! Average of (Average of (CH2_triplet;Cmethyl_Csrad) + Average of (O_atom_triplet;Cmethyl_Nrad)) -! Estimated using average of templates (Y_1centerbirad;Cmethyl_Csrad) + (O_atom_triplet;Cmethyl_Rrad) for rate rule (O_atom_triplet;Cmethyl_Csrad) +! Average of [Average of [CH2_triplet;Cmethyl_Csrad] + Average of [O_atom_triplet;Cmethyl_Nrad]] +! Estimated using average of templates [Y_1centerbirad;Cmethyl_Csrad] + [O_atom_triplet;Cmethyl_Rrad] for rate rule [O_atom_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 -O(2)+C2H5(27)=OH(5)+C2H4(26) 3.680e+11 0.750 -0.445 +C2H5(27)+O(2)=C2H4(26)+OH(5) 3.680e+11 0.750 -0.445 -! Reaction index: Chemkin #208; RMG #303 +! Reaction index: Chemkin #209; RMG #306 ! Template reaction: H_Abstraction ! Flux pairs: O(2), OH(5); HCCOH(30), HCCO(23); -! Exact match found for rate rule (O/H/OneDeC;O_atom_triplet) +! Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in H_Abstraction, the other was just an estimate. ! dHrxn(298 K) = -97.81 kJ/mol, dGrxn(298 K) = -107.38 kJ/mol -O(2)+HCCOH(30)=OH(5)+HCCO(23) 1.700e+08 1.500 4.130 +HCCOH(30)+O(2)=HCCO(23)+OH(5) 1.700e+08 1.500 4.130 -! Reaction index: Chemkin #209; RMG #304 +! Reaction index: Chemkin #210; RMG #307 ! Template reaction: Disproportionation ! Flux pairs: O(2), OH(5); CH2CHO(31), CH2CO(25); -! Average of (Average of (O_atom_triplet;O_Csrad + O_atom_triplet;O_Nrad) + Average of (O_atom_triplet;Cmethyl_Nrad) + Average of (Average of (Average -! of (Average of (O_atom_triplet;N3s/H2_s_Cssrad) + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad)))) -! Estimated using template (O_atom_triplet;XH_s_Rrad) for rate rule (O_atom_triplet;Cdpri_Orad) -O(2)+CH2CHO(31)=OH(5)+CH2CO(25) 2.837e+09 1.250 -0.473 +! Average of [Average of [O_atom_triplet;O_Csrad + O_atom_triplet;O_Nrad] + Average of [O_atom_triplet;Cmethyl_Nrad] + Average of [Average of [Average +! of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad]]]] +! Estimated using template [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;Cdpri_Orad] +CH2CHO(31)+O(2)=CH2CO(25)+OH(5) 2.837e+09 1.250 -0.473 -! Reaction index: Chemkin #210; RMG #323 +! Reaction index: Chemkin #211; RMG #326 ! Template reaction: H_Abstraction ! Flux pairs: H(4), H2(3); HCCOH(30), HCCO(23); -! Exact match found for rate rule (O/H/OneDeC;H_rad) +! Exact match found for rate rule [O/H/OneDeC;H_rad] ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in H_Abstraction, the other was just an estimate. ! dHrxn(298 K) = -103.66 kJ/mol, dGrxn(298 K) = -108.61 kJ/mol -H(4)+HCCOH(30)=H2(3)+HCCO(23) 2.400e+08 1.500 6.620 +HCCOH(30)+H(4)=HCCO(23)+H2(3) 2.400e+08 1.500 6.620 + +! Reaction index: Chemkin #212; RMG #364 +! Template reaction: H_Abstraction +! Flux pairs: OH(5), H2O(28); CH(9), C(29); +! Average of [Average of [NH_triplet_H;O_pri_rad] + Average of [Average of [NH2_rad_H;O_pri_rad + Average of [N3s_rad_H/H/NonDeN;O_pri_rad]]] + +! X_H;O_pri_rad] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_pri_rad] for rate rule [C_doublet_H;O_pri_rad] +! Multiplied by reaction path degeneracy 2 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -196.07 kJ/mol, dGrxn(298 K) = -180.51 kJ/mol +OH(5)+CH(9)=H2O(28)+C(29) 4.607e+07 1.667 0.000 -! Reaction index: Chemkin #211; RMG #383 +! Reaction index: Chemkin #213; RMG #369 +! Template reaction: H_Abstraction +! Flux pairs: OH(5), H2O(28); CH2(S)(13), CH(9); +! Average of [NH_triplet_H;O_pri_rad] +! Estimated using template [Xbirad_H;O_pri_rad] for rate rule [CH2_singlet_H;O_pri_rad] +! Multiplied by reaction path degeneracy 4 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -73.90 kJ/mol, dGrxn(298 K) = -80.28 kJ/mol +OH(5)+CH2(S)(13)=H2O(28)+CH(9) 4.800e+06 2.000 -0.490 + +! Reaction index: Chemkin #214; RMG #398 ! Template reaction: Disproportionation ! Flux pairs: OH(5), H2O(28); C2H5(27), C2H4(26); -! Exact match found for rate rule (O_pri_rad;Cmethyl_Csrad) +! Exact match found for rate rule [O_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 -OH(5)+C2H5(27)=H2O(28)+C2H4(26) 7.230e+13 0.000 0.000 +C2H5(27)+OH(5)=C2H4(26)+H2O(28) 7.230e+13 0.000 0.000 -! Reaction index: Chemkin #212; RMG #388 +! Reaction index: Chemkin #215; RMG #405 ! Template reaction: H_Abstraction ! Flux pairs: OH(5), H2O(28); HCCOH(30), HCCO(23); -! Exact match found for rate rule (O/H/OneDeC;O_pri_rad) +! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in H_Abstraction, the other was just an estimate. ! dHrxn(298 K) = -164.57 kJ/mol, dGrxn(298 K) = -166.16 kJ/mol -OH(5)+HCCOH(30)=H2O(28)+HCCO(23) 1.200e+06 2.000 -0.250 +HCCOH(30)+OH(5)=HCCO(23)+H2O(28) 1.200e+06 2.000 -0.250 -! Reaction index: Chemkin #213; RMG #399 +! Reaction index: Chemkin #216; RMG #421 ! Template reaction: H_Abstraction ! Flux pairs: OH(5), H2O(28); CH3CHO(32), CH2CHO(31); -! Exact match found for rate rule (C/H3/CO;O_pri_rad) +! Exact match found for rate rule [C/H3/CO;O_pri_rad] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in H_Abstraction, the other was just an estimate. -! dHrxn(298 K) = -88.67 kJ/mol, dGrxn(298 K) = -88.42 kJ/mol -OH(5)+CH3CHO(32)=H2O(28)+CH2CHO(31) 1.551e+06 2.200 1.000 +! dHrxn(298 K) = -125.92 kJ/mol, dGrxn(298 K) = -123.63 kJ/mol +CH3CHO(32)+OH(5)=H2O(28)+CH2CHO(31) 1.551e+06 2.200 1.000 -! Reaction index: Chemkin #214; RMG #403 +! Reaction index: Chemkin #217; RMG #425 ! Template reaction: H_Abstraction -! Flux pairs: HO2(6), O2(7); CH(9), CH2(11); -! Average of (Average of (Average of (Average of (Orad_O_H;O_rad/NonDeO)))) -! Estimated using template (Orad_O_H;Y_rad_birad_trirad_quadrad) for rate rule (Orad_O_H;CH_quartet) +! Flux pairs: HO2(6), O2(7); CH(9), CH2(S)(13); +! Average of [Average of [Average of [Average of [Orad_O_H;O_rad/NonDeO]]]] +! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH_doublet] +! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -204.75 kJ/mol, dGrxn(298 K) = -201.27 kJ/mol -HO2(6)+CH(9)=O2(7)+CH2(11) 1.750e+10 0.000 -3.275 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -206.79 kJ/mol, dGrxn(298 K) = -194.70 kJ/mol +HO2(6)+CH(9)=O2(7)+CH2(S)(13) 3.500e+10 0.000 -3.275 -! Reaction index: Chemkin #215; RMG #405 +! Reaction index: Chemkin #218; RMG #426 +! Template reaction: H_Abstraction +! Flux pairs: HO2(6), H2O2(8); CH(9), C(29); +! Average of [Average of [Average of [Average of [Average of [H2O2;O_rad/NonDeO + Average of [H2O2;OOC]] + O/H/NonDeN;O_rad/NonDeO + Average of [Average +! of [H2O2;OOC]]] + Average of [Average of [Average of [H2O2;OOC]]]] + Orad_O_H;O_rad/NonDeO + Average of [CO_pri;O_rad/NonDeO + Average of +! [CO/H/NonDe;O_rad/NonDeO]] + Average of [C_methane;O_rad/NonDeO + Average of [C/H3/Cs;O_rad/NonDeO + Average of [C/H3/Cb;O_rad/NonDeO + +! C/H3/Cd;O_rad/NonDeO]] + Average of [C/H2/NonDeC;O_rad/NonDeO + Average of [C/H2/OneDeC;O_rad/NonDeO + Average of [Average of [Average of +! [C/H2/Cd\H_Cd\H2/Cs\H3;OOC]]]] + Average of [Average of [Average of [Average of [C/H2/Cd\H_Cd\H2/Cs\H3;OOC]]]]] + Average of [Average of +! [C/H/Cs3;O_rad/NonDeO] + Average of [Average of [C/H/Cs2Cb;O_rad/NonDeO]]] + Average of [Average of [Average of [Average of [Average of +! [C/H2/Cd\H_Cd\H2/Cs\H3;OOC]]]]]] + Average of [Average of [Average of [Average of [N3s/H2/NonDeO;O_rad/NonDeO + N3s/H2/NonDeN;O_rad/NonDeO] + Average +! of [N3s/H2/OneDeN;O_rad/NonDeO]]]] + Average of [Average of [Average of [Average of [H2O2;OOC]]] + Average of [Average of [Average of [Average of +! [Average of [C/H2/Cd\H_Cd\H2/Cs\H3;OOC]]]]]]] + Average of [Average of [Average of [Average of [Average of [H2O2;OOC]]] + Average of [Average of +! [Average of [Average of [Average of [C/H2/Cd\H_Cd\H2/Cs\H3;OOC]]]]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] for rate rule [C_doublet_H;O_rad/NonDeO] +! Multiplied by reaction path degeneracy 2 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -55.35 kJ/mol, dGrxn(298 K) = -39.53 kJ/mol +HO2(6)+CH(9)=C(29)+H2O2(8) 6.379e+01 3.194 7.288 + +! Reaction index: Chemkin #219; RMG #429 ! Template reaction: H_Abstraction ! Flux pairs: HO2(6), O2(7); CH2(11), CH3(14); -! Average of (Average of (Average of (O/H/NonDeC;CH2_triplet)) + Average of (CO_pri;CH2_triplet) + Average of (Average of (C/H2/NonDeC;CH2_triplet) + -! Average of (Average of (C/H/Cs3;CH2_triplet)))) -! Estimated using template (X_H;CH2_triplet) for rate rule (Orad_O_H;CH2_triplet) +! Average of [Average of [Average of [O/H/NonDeC;CH2_triplet]] + Average of [CO_pri;CH2_triplet] + Average of [Average of [C/H2/NonDeC;CH2_triplet] + +! Average of [Average of [C/H/Cs3;CH2_triplet]]]] +! Estimated using template [X_H;CH2_triplet] for rate rule [Orad_O_H;CH2_triplet] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -247.25 kJ/mol, dGrxn(298 K) = -239.79 kJ/mol HO2(6)+CH2(11)=O2(7)+CH3(14) 3.404e+05 1.610 4.377 -! Reaction index: Chemkin #216; RMG #406 +! Reaction index: Chemkin #220; RMG #433 ! Template reaction: H_Abstraction -! Flux pairs: H2O2(8), HO2(6); CH(9), CH2(11); -! Average of (Average of (Average of (Average of (H2O2;O_rad/NonDeO + H2O2;O_rad/OneDe)) + Average of (H2O2;Cd_pri_rad + Average of -! (H2O2;Cd_rad/NonDeC)) + Average of (Average of (Average of (H2O2;CO_rad/Cs))) + Average of (Average of (H2O2;C_rad/H2/Cs + Average of -! (H2O2;C_rad/H2/Cd\H_Cd\H2)) + Average of (H2O2;C_rad/H/NonDeC + Average of (H2O2;C_rad/H/CsO) + Average of (Average of (H2O2;C_rad/H/CO/Cs))) + -! Average of (Average of (Average of (H2O2;C_rad/Cs2/Cs\O) + Average of (Average of (H2O2;C_rad/O/Cs/Cs\Cs))))))) -! Estimated using template (H2O2;Y_rad_birad_trirad_quadrad) for rate rule (H2O2;CH_quartet) -! Multiplied by reaction path degeneracy 2 +! Flux pairs: H2O2(8), HO2(6); CH(9), CH2(S)(13); +! Average of [Average of [Average of [Average of [H2O2;O_rad/NonDeO + H2O2;O_rad/OneDe]] + Average of [H2O2;Cd_pri_rad + Average of +! [H2O2;Cd_rad/NonDeC]] + Average of [Average of [Average of [H2O2;CO_rad/Cs]]] + Average of [Average of [H2O2;C_rad/H2/Cs + Average of +! [H2O2;C_rad/H2/Cd\H_Cd\H2]] + Average of [H2O2;C_rad/H/NonDeC + Average of [H2O2;C_rad/H/CsO] + Average of [Average of [H2O2;C_rad/H/CO/Cs]]] + +! Average of [Average of [Average of [H2O2;C_rad/Cs2/Cs\O] + Average of [Average of [H2O2;C_rad/O/Cs/Cs\Cs]]]]]]] +! Estimated using template [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;CH_doublet] +! Multiplied by reaction path degeneracy 4 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -64.77 kJ/mol, dGrxn(298 K) = -67.27 kJ/mol -H2O2(8)+CH(9)=HO2(6)+CH2(11) 1.381e-02 4.118 1.722 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -66.82 kJ/mol, dGrxn(298 K) = -60.70 kJ/mol +H2O2(8)+CH(9)=HO2(6)+CH2(S)(13) 2.762e-02 4.118 1.722 -! Reaction index: Chemkin #217; RMG #410 +! Reaction index: Chemkin #221; RMG #435 ! Template reaction: H_Abstraction ! Flux pairs: H2O2(8), HO2(6); CH2(11), CH3(14); -! Average of (Average of (O/H/NonDeC;CH2_triplet) + Average of (Average of (Average of (Average of (H2O2;O_rad/NonDeO + H2O2;O_rad/OneDe)) + Average of -! (H2O2;Cd_pri_rad + Average of (H2O2;Cd_rad/NonDeC)) + Average of (Average of (Average of (H2O2;CO_rad/Cs))) + Average of (Average of (H2O2;C_rad/H2/Cs -! + Average of (H2O2;C_rad/H2/Cd\H_Cd\H2)) + Average of (H2O2;C_rad/H/NonDeC + Average of (H2O2;C_rad/H/CsO) + Average of (Average of -! (H2O2;C_rad/H/CO/Cs))) + Average of (Average of (Average of (H2O2;C_rad/Cs2/Cs\O) + Average of (Average of (H2O2;C_rad/O/Cs/Cs\Cs)))))))) -! Estimated using average of templates (O_sec;CH2_triplet) + (H2O2;Y_rad_birad_trirad_quadrad) for rate rule (H2O2;CH2_triplet) +! Average of [Average of [O/H/NonDeC;CH2_triplet] + Average of [Average of [Average of [Average of [H2O2;O_rad/NonDeO + H2O2;O_rad/OneDe]] + Average of +! [H2O2;Cd_pri_rad + Average of [H2O2;Cd_rad/NonDeC]] + Average of [Average of [Average of [H2O2;CO_rad/Cs]]] + Average of [Average of [H2O2;C_rad/H2/Cs +! + Average of [H2O2;C_rad/H2/Cd\H_Cd\H2]] + Average of [H2O2;C_rad/H/NonDeC + Average of [H2O2;C_rad/H/CsO] + Average of [Average of +! [H2O2;C_rad/H/CO/Cs]]] + Average of [Average of [Average of [H2O2;C_rad/Cs2/Cs\O] + Average of [Average of [H2O2;C_rad/O/Cs/Cs\Cs]]]]]]]] +! Estimated using average of templates [O_sec;CH2_triplet] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;CH2_triplet] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -107.27 kJ/mol, dGrxn(298 K) = -105.80 kJ/mol H2O2(8)+CH2(11)=HO2(6)+CH3(14) 6.307e-01 3.609 4.331 -! Reaction index: Chemkin #218; RMG #418 +! Reaction index: Chemkin #222; RMG #443 ! Template reaction: Disproportionation ! Flux pairs: HO2(6), H2O2(8); CH2OH(18), CH2O(15); -! Exact match found for rate rule (O_rad/NonDeO;O_Csrad) -HO2(6)+CH2OH(18)=H2O2(8)+CH2O(15) 1.210e+13 0.000 0.000 +! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] +CH2OH(18)+HO2(6)=H2O2(8)+CH2O(15) 1.210e+13 0.000 0.000 -! Reaction index: Chemkin #219; RMG #419 +! Reaction index: Chemkin #223; RMG #444 ! Template reaction: H_Abstraction ! Flux pairs: HO2(6), O2(7); CH2OH(18), CH3OH(20); -! Average of (Average of (Average of (C/H2/NonDeC;C_rad/H2/O))) -! Estimated using template (X_H;C_rad/H2/O) for rate rule (Orad_O_H;C_rad/H2/O) +! Average of [Average of [Average of [C/H2/NonDeC;C_rad/H2/O]]] +! Estimated using template [X_H;C_rad/H2/O] for rate rule [Orad_O_H;C_rad/H2/O] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -187.59 kJ/mol, dGrxn(298 K) = -179.35 kJ/mol -HO2(6)+CH2OH(18)=O2(7)+CH3OH(20) 3.020e+01 2.950 11.980 +CH2OH(18)+HO2(6)=CH3OH(20)+O2(7) 3.020e+01 2.950 11.980 -! Reaction index: Chemkin #220; RMG #421 +! Reaction index: Chemkin #224; RMG #446 ! Template reaction: Disproportionation ! Flux pairs: HO2(6), H2O2(8); CH3O(19), CH2O(15); -! Average of (Average of (O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad) + Average of (Average of (Average of (O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad)))) -! Estimated using template (O_rad/NonDeO;XH_s_Rrad) for rate rule (O_rad/NonDeO;Cmethyl_Orad) +! Average of [Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad]]]] +! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] ! Multiplied by reaction path degeneracy 3 -HO2(6)+CH3O(19)=H2O2(8)+CH2O(15) 1.248e+07 2.018 -1.200 +CH3O(19)+HO2(6)=H2O2(8)+CH2O(15) 1.248e+07 2.018 -1.200 -! Reaction index: Chemkin #221; RMG #422 +! Reaction index: Chemkin #225; RMG #447 ! Template reaction: H_Abstraction ! Flux pairs: O2(7), HO2(6); CH3OH(20), CH3O(19); -! Exact match found for rate rule (O/H/NonDeC;O2b) +! Exact match found for rate rule [O/H/NonDeC;O2b] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in H_Abstraction, the other was just an estimate. ! dHrxn(298 K) = 220.06 kJ/mol, dGrxn(298 K) = 212.29 kJ/mol -O2(7)+CH3OH(20)=HO2(6)+CH3O(19) 1.000e+11 0.000 52.595 +CH3OH(20)+O2(7)=CH3O(19)+HO2(6) 1.000e+11 0.000 52.595 -! Reaction index: Chemkin #222; RMG #424 +! Reaction index: Chemkin #226; RMG #449 ! Template reaction: H_Abstraction ! Flux pairs: H2O2(8), HO2(6); CH2OH(18), CH3OH(20); -! Average of (H2O2;C_rad/H2/Cs + Average of (H2O2;C_rad/H2/Cd\H_Cd\H2)) -! Estimated using template (H2O2;C_pri_rad) for rate rule (H2O2;C_rad/H2/O) +! Average of [H2O2;C_rad/H2/Cs + Average of [H2O2;C_rad/H2/Cd\H_Cd\H2]] +! Estimated using template [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/O] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -47.61 kJ/mol, dGrxn(298 K) = -45.35 kJ/mol -H2O2(8)+CH2OH(18)=HO2(6)+CH3OH(20) 3.245e-01 3.750 5.455 +CH2OH(18)+H2O2(8)=CH3OH(20)+HO2(6) 3.245e-01 3.750 5.455 -! Reaction index: Chemkin #223; RMG #425 +! Reaction index: Chemkin #227; RMG #450 ! Template reaction: H_Abstraction ! Flux pairs: H2O2(8), HO2(6); CH3O(19), CH3OH(20); -! Average of (H2O2;O_rad/NonDeO + H2O2;O_rad/OneDe) -! Estimated using template (H2O2;O_sec_rad) for rate rule (H2O2;O_rad/NonDeC) +! Average of [H2O2;O_rad/NonDeO + H2O2;O_rad/OneDe] +! Estimated using template [H2O2;O_sec_rad] for rate rule [H2O2;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -80.08 kJ/mol, dGrxn(298 K) = -78.30 kJ/mol -H2O2(8)+CH3O(19)=HO2(6)+CH3OH(20) 1.134e-01 3.855 8.760 +CH3O(19)+H2O2(8)=CH3OH(20)+HO2(6) 1.134e-01 3.855 8.760 -! Reaction index: Chemkin #224; RMG #426 +! Reaction index: Chemkin #228; RMG #451 ! Template reaction: H_Abstraction ! Flux pairs: HO2(6), O2(7); C2H(21), C2H2(22); -! Average of (H2;Ct_rad + Average of (Average of (O_pri;Ct_rad/N) + Average of (O/H/NonDeC;Ct_rad) + Average of (O_pri;Ct_rad/N)) + Average of (Average -! of (Cd/H/NonDeC;Ct_rad)) + Average of (C_methane;Ct_rad + Average of (C/H3/Cs;Ct_rad) + Average of (C/H2/NonDeC;Ct_rad) + Average of (Average of -! (C/H/Cs3;Ct_rad)) + Average of (C_methane;Ct_rad/N)) + Average of (Average of (Average of (NH3;Ct_rad/N) + Average of (NH3;Ct_rad/N)) + Average of -! (Average of (NH3;Ct_rad/N))) + Average of (H2;Ct_rad/N + Average of (O_pri;Ct_rad/N) + Average of (C_methane;Ct_rad/N) + Average of (Average of -! (NH3;Ct_rad/N)))) -! Estimated using template (X_H;Ct_rad) for rate rule (Orad_O_H;Ct_rad/Ct) -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Average of [H2;Ct_rad + Average of [Average of [O_pri;Ct_rad/N] + Average of [O/H/NonDeC;Ct_rad] + Average of [O_pri;Ct_rad/N]] + Average of [Average +! of [Cd/H/NonDeC;Ct_rad]] + Average of [C_methane;Ct_rad + Average of [C/H3/Cs;Ct_rad] + Average of [C/H2/NonDeC;Ct_rad] + Average of [Average of +! [C/H/Cs3;Ct_rad]] + Average of [C_methane;Ct_rad/N]] + Average of [Average of [Average of [NH3;Ct_rad/N] + Average of [NH3;Ct_rad/N]] + Average of +! [Average of [NH3;Ct_rad/N]]] + Average of [H2;Ct_rad/N + Average of [O_pri;Ct_rad/N] + Average of [C_methane;Ct_rad/N] + Average of [Average of +! [NH3;Ct_rad/N]]]] +! Estimated using template [X_H;Ct_rad] for rate rule [Orad_O_H;Ct_rad/Ct] +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -339.01 kJ/mol, dGrxn(298 K) = -327.53 kJ/mol -HO2(6)+C2H(21)=O2(7)+C2H2(22) 6.067e+11 0.263 1.555 +C2H(21)+HO2(6)=C2H2(22)+O2(7) 6.067e+11 0.263 1.555 -! Reaction index: Chemkin #225; RMG #430 +! Reaction index: Chemkin #229; RMG #455 ! Template reaction: H_Abstraction ! Flux pairs: H2O2(8), HO2(6); C2H(21), C2H2(22); -! Average of (Average of (Average of (H2O2;O_rad/NonDeO + H2O2;O_rad/OneDe)) + Average of (H2O2;Cd_pri_rad + Average of (H2O2;Cd_rad/NonDeC)) + Average -! of (Average of (Average of (H2O2;CO_rad/Cs))) + Average of (Average of (H2O2;C_rad/H2/Cs + Average of (H2O2;C_rad/H2/Cd\H_Cd\H2)) + Average of -! (H2O2;C_rad/H/NonDeC + Average of (H2O2;C_rad/H/CsO) + Average of (Average of (H2O2;C_rad/H/CO/Cs))) + Average of (Average of (Average of -! (H2O2;C_rad/Cs2/Cs\O) + Average of (Average of (H2O2;C_rad/O/Cs/Cs\Cs)))))) -! Estimated using template (H2O2;Y_rad) for rate rule (H2O2;Ct_rad/Ct) +! Average of [Average of [Average of [H2O2;O_rad/NonDeO + H2O2;O_rad/OneDe]] + Average of [H2O2;Cd_pri_rad + Average of [H2O2;Cd_rad/NonDeC]] + Average +! of [Average of [Average of [H2O2;CO_rad/Cs]]] + Average of [Average of [H2O2;C_rad/H2/Cs + Average of [H2O2;C_rad/H2/Cd\H_Cd\H2]] + Average of +! [H2O2;C_rad/H/NonDeC + Average of [H2O2;C_rad/H/CsO] + Average of [Average of [H2O2;C_rad/H/CO/Cs]]] + Average of [Average of [Average of +! [H2O2;C_rad/Cs2/Cs\O] + Average of [Average of [H2O2;C_rad/O/Cs/Cs\Cs]]]]]] +! Estimated using template [H2O2;Y_rad] for rate rule [H2O2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -199.03 kJ/mol, dGrxn(298 K) = -193.54 kJ/mol -H2O2(8)+C2H(21)=HO2(6)+C2H2(22) 1.381e-02 4.118 1.722 +C2H(21)+H2O2(8)=C2H2(22)+HO2(6) 1.381e-02 4.118 1.722 -! Reaction index: Chemkin #226; RMG #434 +! Reaction index: Chemkin #230; RMG #459 ! Template reaction: H_Abstraction ! Flux pairs: HO2(6), O2(7); HCCO(23), CH2CO(25); -! Average of (H2;Cd_Cdd_rad/H + Average of (Cd_pri;Cd_Cdd_rad/H + Average of (Cd/H/NonDeC;Cd_Cdd_rad/H + Cd/H/NonDeS;Cd_Cdd_rad/H + Average of -! (Cd/H/Ct;Cd_Cdd_rad/H + Cd/H/Cd;Cd_Cdd_rad/H + Cd/H/CS;Cd_Cdd_rad/H)) + Average of (Cd_Cdd/H2;Cd_Cdd_rad/H)) + Cb_H;Cd_Cdd_rad/H + Average of -! (CS_pri;Cd_Cdd_rad/H + Average of (CS/H/NonDeC;Cd_Cdd_rad/H + CS/H/NonDeS;Cd_Cdd_rad/H + Average of (CS/H/Ct;Cd_Cdd_rad/H + CS/H/Cd;Cd_Cdd_rad/H))) + -! Average of (C_methane;Cd_Cdd_rad/H + Average of (C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of (C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H -! + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H)) + Average of (C/H2/NonDeC;Cd_Cdd_rad/H + Average of (C/H2/CsS;Cd_Cdd_rad/H) + Average of (Average of -! (C/H2/CtCs;Cd_Cdd_rad/H + C/H2/CbCs;Cd_Cdd_rad/H + C/H2/CdCs;Cd_Cdd_rad/H + C/H2/CSCs;Cd_Cdd_rad/H) + Average of (C/H2/CbS;Cd_Cdd_rad/H + -! C/H2/CtS;Cd_Cdd_rad/H + C/H2/CdS;Cd_Cdd_rad/H + C/H2/CSS;Cd_Cdd_rad/H)) + Average of (C/H2/CtCt;Cd_Cdd_rad/H + C/H2/CdCd;Cd_Cdd_rad/H)) + Average of -! (Average of (C/H/Cs3;Cd_Cdd_rad/H + Average of (C/H/Cs2S;Cd_Cdd_rad/H)) + Average of (Average of (C/H/Cs2Ct;Cd_Cdd_rad/H + C/H/Cs2Cb;Cd_Cdd_rad/H + -! C/H/Cs2Cd;Cd_Cdd_rad/H + C/H/Cs2CS;Cd_Cdd_rad/H) + Average of (C/H/CbCsS;Cd_Cdd_rad/H + C/H/CtCsS;Cd_Cdd_rad/H + C/H/CSCsS;Cd_Cdd_rad/H)) + Average of -! (Average of (C/H/CtCt;Cd_Cdd_rad/H + C/H/CdCd;Cd_Cdd_rad/H))))) -! Estimated using template (X_H;Cd_Cdd_rad/H) for rate rule (Orad_O_H;Cd_Cdd_rad/H) -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Average of [H2;Cd_Cdd_rad/H + Average of [Cd_pri;Cd_Cdd_rad/H + Average of [Cd/H/NonDeC;Cd_Cdd_rad/H + Cd/H/NonDeS;Cd_Cdd_rad/H + Average of +! [Cd/H/Ct;Cd_Cdd_rad/H + Cd/H/Cd;Cd_Cdd_rad/H + Cd/H/CS;Cd_Cdd_rad/H]] + Average of [Cd_Cdd/H2;Cd_Cdd_rad/H]] + Cb_H;Cd_Cdd_rad/H + Average of +! [CS_pri;Cd_Cdd_rad/H + Average of [CS/H/NonDeC;Cd_Cdd_rad/H + CS/H/NonDeS;Cd_Cdd_rad/H + Average of [CS/H/Ct;Cd_Cdd_rad/H + CS/H/Cd;Cd_Cdd_rad/H]]] + +! Average of [C_methane;Cd_Cdd_rad/H + Average of [C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of [C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H +! + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H]] + Average of [C/H2/NonDeC;Cd_Cdd_rad/H + Average of [C/H2/CsS;Cd_Cdd_rad/H] + Average of [Average of +! [C/H2/CtCs;Cd_Cdd_rad/H + C/H2/CbCs;Cd_Cdd_rad/H + C/H2/CdCs;Cd_Cdd_rad/H + C/H2/CSCs;Cd_Cdd_rad/H] + Average of [C/H2/CbS;Cd_Cdd_rad/H + +! C/H2/CtS;Cd_Cdd_rad/H + C/H2/CdS;Cd_Cdd_rad/H + C/H2/CSS;Cd_Cdd_rad/H]] + Average of [C/H2/CtCt;Cd_Cdd_rad/H + C/H2/CdCd;Cd_Cdd_rad/H]] + Average of +! [Average of [C/H/Cs3;Cd_Cdd_rad/H + Average of [C/H/Cs2S;Cd_Cdd_rad/H]] + Average of [Average of [C/H/Cs2Ct;Cd_Cdd_rad/H + C/H/Cs2Cb;Cd_Cdd_rad/H + +! C/H/Cs2Cd;Cd_Cdd_rad/H + C/H/Cs2CS;Cd_Cdd_rad/H] + Average of [C/H/CbCsS;Cd_Cdd_rad/H + C/H/CtCsS;Cd_Cdd_rad/H + C/H/CSCsS;Cd_Cdd_rad/H]] + Average of +! [Average of [C/H/CtCt;Cd_Cdd_rad/H + C/H/CdCd;Cd_Cdd_rad/H]]]]] +! Estimated using template [X_H;Cd_Cdd_rad/H] for rate rule [Orad_O_H;Cd_Cdd_rad/H] +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -249.05 kJ/mol, dGrxn(298 K) = -238.47 kJ/mol -HO2(6)+HCCO(23)=O2(7)+CH2CO(25) 2.016e-02 4.340 16.331 +HCCO(23)+HO2(6)=CH2CO(25)+O2(7) 2.016e-02 4.340 16.331 -! Reaction index: Chemkin #227; RMG #439 +! Reaction index: Chemkin #231; RMG #464 ! Template reaction: H_Abstraction ! Flux pairs: HO2(6), O2(7); HCCO(23), HCCOH(30); -! Average of (Average of (Average of (Average of (Average of (Average of (H2O2;O_rad/Cd\H_Cd\H\Cs)) + Average of (Average of (H2O2;O_rad/Cd\H_Cd\H\Cs) + -! Average of (H2O2;O_rad/Cd\H_Cd\H\Cs))) + Average of (Average of (Average of (H2O2;O_rad/Cd\H_Cd\H\Cs) + Average of (H2O2;O_rad/Cd\H_Cd\H\Cs)) + -! Average of (Average of (H2O2;O_rad/Cd\H_Cd\H\Cs)))) + Average of (Average of (Average of (Average of (H2O2;O_rad/Cd\H_Cd\H\Cs) + Average of -! (H2O2;O_rad/Cd\H_Cd\H\Cs)) + Average of (Average of (H2O2;O_rad/Cd\H_Cd\H\Cs))) + Average of (Average of (Average of (H2O2;O_rad/Cd\H_Cd\H\Cs))))) + -! Average of (Average of (Average of (Average of (Cd_Cdd/H2;O_rad/Cd\H_Cd\H2)) + Average of (Average of (Cd_Cdd/H2;O_rad/Cd\H_Cd\H2) + Average of -! (Cd_Cdd/H2;O_rad/Cd\H_Cd\H2))) + Average of (Average of (Average of (Cd_Cdd/H2;O_rad/Cd\H_Cd\H2) + Average of (Cd_Cdd/H2;O_rad/Cd\H_Cd\H2)) + Average -! of (Average of (Cd_Cdd/H2;O_rad/Cd\H_Cd\H2)))) + Average of (Average of (Average of (Average of (Average of (Average of -! (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs)) + Average of (Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs) + Average of -! (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs))) + Average of (Average of (Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs) + Average of -! (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs)) + Average of (Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs)))) + Average of (Average of (Average of (Average -! of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs) + Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs)) + Average of (Average of -! (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs))) + Average of (Average of (Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs))))) + Average of (Average of -! (Average of (Average of (Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs) + Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs)) + Average of (Average of -! (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs))) + Average of (Average of (Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs)))) + Average of (Average of -! (Average of (Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs)))))) + Average of (Average of (Average of (Average of (Average of -! (H2O2;O_rad/Cd\H_Cd\H\Cs) + Average of (H2O2;O_rad/Cd\H_Cd\H\Cs)) + Average of (Average of (H2O2;O_rad/Cd\H_Cd\H\Cs))) + Average of (Average of -! (Average of (H2O2;O_rad/Cd\H_Cd\H\Cs)))) + Average of (Average of (Average of (Cd_Cdd/H2;O_rad/Cd\H_Cd\H2) + Average of (Cd_Cdd/H2;O_rad/Cd\H_Cd\H2)) -! + Average of (Average of (Cd_Cdd/H2;O_rad/Cd\H_Cd\H2))) + Average of (Average of (Average of (Average of (Average of -! (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs) + Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs)) + Average of (Average of -! (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs))) + Average of (Average of (Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs)))) + Average of (Average of -! (Average of (Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs))))) + Average of (Average of (Average of (Cd_Cdd/H2;O_rad/Cd\H_Cd\H2))) + Average of -! (Average of (Average of (Average of (H2O2;O_rad/Cd\H_Cd\H\Cs))) + Average of (Average of (Average of (Average of -! (C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs))))))) -! Estimated using template (X_H;O_rad/OneDeC) for rate rule (Orad_O_H;O_rad/OneDeC) -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Average of [Average of [Average of [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs] + +! Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + +! Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of +! [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]]]] + +! Average of [Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] + Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average of +! [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] + Average +! of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]]] + Average of [Average of [Average of [Average of [Average of [Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Average +! of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]] + Average of [Average of +! [Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of +! [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]]] + Average of [Average of [Average of [Average of [Average of +! [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of +! [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] +! + Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of [Average of [Average of [Average of [Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of +! [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of +! [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]]]] +! Estimated using template [X_H;O_rad/OneDeC] for rate rule [Orad_O_H;O_rad/OneDeC] +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -116.13 kJ/mol, dGrxn(298 K) = -108.81 kJ/mol -HO2(6)+HCCO(23)=O2(7)+HCCOH(30) 1.880e-04 4.620 12.422 +HCCO(23)+HO2(6)=HCCOH(30)+O2(7) 1.880e-04 4.620 12.422 -! Reaction index: Chemkin #228; RMG #441 +! Reaction index: Chemkin #232; RMG #466 ! Template reaction: Disproportionation ! Flux pairs: HO2(6), H2O2(8); C2H3(24), C2H2(22); -! Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) -! Estimated using template (O_rad/NonDeO;CH_d_Rrad) for rate rule (O_rad/NonDeO;Cd_Cdrad) +! Average of [O_rad/NonDeO;Cds/H2_d_N3rad] +! Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad] ! Multiplied by reaction path degeneracy 2 -HO2(6)+C2H3(24)=H2O2(8)+C2H2(22) 2.800e+04 2.690 -1.610 +C2H3(24)+HO2(6)=C2H2(22)+H2O2(8) 2.800e+04 2.690 -1.610 -! Reaction index: Chemkin #229; RMG #442 +! Reaction index: Chemkin #233; RMG #467 ! Template reaction: H_Abstraction ! Flux pairs: HO2(6), O2(7); C2H3(24), C2H4(26); -! Average of (Average of (Average of (C/H3/Cs;Cd_Cd\H2_pri_rad) + Average of (Average of (C/H2/CsO;Cd_Cd\H2_pri_rad)) + Average of (Average of (Average -! of (C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad))))) -! Estimated using template (X_H;Cd_Cd\H2_pri_rad) for rate rule (Orad_O_H;Cd_Cd\H2_pri_rad) +! Average of [Average of [Average of [C/H3/Cs;Cd_Cd\H2_pri_rad] + Average of [Average of [C/H2/CsO;Cd_Cd\H2_pri_rad]] + Average of [Average of [Average +! of [C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad]]]]] +! Estimated using template [X_H;Cd_Cd\H2_pri_rad] for rate rule [Orad_O_H;Cd_Cd\H2_pri_rad] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -249.05 kJ/mol, dGrxn(298 K) = -236.76 kJ/mol -HO2(6)+C2H3(24)=O2(7)+C2H4(26) 2.951e-02 3.927 1.663 +C2H3(24)+HO2(6)=C2H4(26)+O2(7) 2.951e-02 3.927 1.663 -! Reaction index: Chemkin #230; RMG #446 +! Reaction index: Chemkin #234; RMG #471 ! Template reaction: Disproportionation ! Flux pairs: O2(7), HO2(6); CH2CHO(31), CH2CO(25); -! Average of (Average of (O2b;Cdpri_Csrad) + Average of (O2b;O_Csrad) + Average of (O2b;Cmethyl_Csrad) + Average of (O2b;C/H2/Nd_Rrad + -! O2b;C/H2/De_Rrad) + Average of (O2b;C/H/NdNd_Rrad + O2b;C/H/NdDe_Rrad + O2b;C/H/DeDe_Rrad)) -! Estimated using template (O2b;XH_s_Rrad) for rate rule (O2b;COpri_Csrad) +! Average of [Average of [O2b;Cdpri_Csrad] + Average of [O2b;O_Csrad] + Average of [O2b;Cmethyl_Csrad] + Average of [O2b;C/H2/Nd_Rrad + +! O2b;C/H2/De_Rrad] + Average of [O2b;C/H/NdNd_Rrad + O2b;C/H/NdDe_Rrad + O2b;C/H/DeDe_Rrad]] +! Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;COpri_Csrad] ! Multiplied by reaction path degeneracy 4 -O2(7)+CH2CHO(31)=HO2(6)+CH2CO(25) 1.206e+12 0.000 5.908 +CH2CHO(31)+O2(7)=CH2CO(25)+HO2(6) 1.206e+12 0.000 5.908 -! Reaction index: Chemkin #231; RMG #450 +! Reaction index: Chemkin #235; RMG #475 ! Template reaction: H_Abstraction ! Flux pairs: H2O2(8), HO2(6); HCCO(23), CH2CO(25); -! Average of (H2O2;Cd_pri_rad + Average of (H2O2;Cd_rad/NonDeC)) -! Estimated using template (H2O2;Cd_rad) for rate rule (H2O2;Cd_Cdd_rad/H) +! Average of [H2O2;Cd_pri_rad + Average of [H2O2;Cd_rad/NonDeC]] +! Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -109.08 kJ/mol, dGrxn(298 K) = -104.48 kJ/mol -H2O2(8)+HCCO(23)=HO2(6)+CH2CO(25) 1.323e+00 3.555 -5.755 +HCCO(23)+H2O2(8)=CH2CO(25)+HO2(6) 1.323e+00 3.555 -5.755 -! Reaction index: Chemkin #232; RMG #455 +! Reaction index: Chemkin #236; RMG #480 ! Template reaction: H_Abstraction ! Flux pairs: H2O2(8), HO2(6); C2H3(24), C2H4(26); -! Estimated using template (H2O2;Cd_pri_rad) for rate rule (H2O2;Cd_Cd\H2_pri_rad) +! Estimated using template [H2O2;Cd_pri_rad] for rate rule [H2O2;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -109.08 kJ/mol, dGrxn(298 K) = -102.76 kJ/mol -H2O2(8)+C2H3(24)=HO2(6)+C2H4(26) 2.000e+00 3.520 -7.480 +C2H3(24)+H2O2(8)=C2H4(26)+HO2(6) 2.000e+00 3.520 -7.480 -! Reaction index: Chemkin #233; RMG #457 +! Reaction index: Chemkin #237; RMG #482 ! Template reaction: Disproportionation ! Flux pairs: HO2(6), H2O2(8); C2H5(27), C2H4(26); -! Average of (Average of (O_pri_rad;Cmethyl_Csrad) + Average of (Average of (O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad) + Average of (Average of -! (Average of (O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad))))) -! Estimated using average of templates (O_rad;Cmethyl_Csrad) + (O_rad/NonDeO;XH_s_Rrad) for rate rule (O_rad/NonDeO;Cmethyl_Csrad) +! Average of [Average of [O_pri_rad;Cmethyl_Csrad] + Average of [Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [Average of +! [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]]]] +! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 -HO2(6)+C2H5(27)=H2O2(8)+C2H4(26) 3.003e+10 1.009 -0.600 +C2H5(27)+HO2(6)=C2H4(26)+H2O2(8) 3.003e+10 1.009 -0.600 -! Reaction index: Chemkin #234; RMG #458 +! Reaction index: Chemkin #238; RMG #483 ! Template reaction: H_Abstraction ! Flux pairs: HO2(6), O2(7); C2H5(27), ethane(1); -! Average of (Average of (Average of (Average of (Average of (C/H2/Cs\Cs2/O;C_rad/H2/Cs\H3))) + Average of (Average of (Average of -! (C/H/Cs2/Cs\O;C_rad/H2/Cs\H3))))) -! Estimated using template (X_H;C_rad/H2/Cs\H3) for rate rule (Orad_O_H;C_rad/H2/Cs\H3) +! Average of [Average of [Average of [Average of [Average of [C/H2/Cs\Cs2/O;C_rad/H2/Cs\H3]]] + Average of [Average of [Average of +! [C/H/Cs2/Cs\O;C_rad/H2/Cs\H3]]]]] +! Estimated using template [X_H;C_rad/H2/Cs\H3] for rate rule [Orad_O_H;C_rad/H2/Cs\H3] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -206.79 kJ/mol, dGrxn(298 K) = -193.69 kJ/mol -HO2(6)+C2H5(27)=O2(7)+ethane(1) 7.741e-06 4.920 4.690 +C2H5(27)+HO2(6)=ethane(1)+O2(7) 7.741e-06 4.920 4.690 + +! Reaction index: Chemkin #239; RMG #485 +! Template reaction: H_Abstraction +! Flux pairs: HO2(6), O2(7); C(29), CH(9); +! Average of [Average of [Average of [Average of [Orad_O_H;O_rad/NonDeO]]]] +! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;C_triplet] +! Multiplied by reaction path degeneracy 2 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -84.63 kJ/mol, dGrxn(298 K) = -94.47 kJ/mol +C(29)+HO2(6)=O2(7)+CH(9) 3.500e+10 0.000 -3.275 -! Reaction index: Chemkin #235; RMG #465 +! Reaction index: Chemkin #240; RMG #491 ! Template reaction: H_Abstraction ! Flux pairs: HO2(6), H2O2(8); HCCOH(30), HCCO(23); -! Average of (Average of (Average of (H2O2;O_rad/NonDeO + Average of (H2O2;OOC)) + O/H/NonDeN;O_rad/NonDeO + Average of (Average of (H2O2;OOC))) + -! Average of (O/H/OneDeC;O_pri_rad)) -! Estimated using average of templates (O_sec;O_rad/NonDeO) + (O/H/OneDeC;O_rad) for rate rule (O/H/OneDeC;O_rad/NonDeO) +! Average of [Average of [Average of [H2O2;O_rad/NonDeO + Average of [H2O2;OOC]] + O/H/NonDeN;O_rad/NonDeO + Average of [Average of [H2O2;OOC]]] + +! Average of [O/H/OneDeC;O_pri_rad]] +! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -23.85 kJ/mol, dGrxn(298 K) = -25.18 kJ/mol -HO2(6)+HCCOH(30)=H2O2(8)+HCCO(23) 2.428e+03 2.768 3.155 +HCCOH(30)+HO2(6)=HCCO(23)+H2O2(8) 2.428e+03 2.768 3.155 -! Reaction index: Chemkin #236; RMG #466 +! Reaction index: Chemkin #241; RMG #492 ! Template reaction: Disproportionation ! Flux pairs: HO2(6), H2O2(8); CH2CHO(31), CH2CO(25); -! Average of (Average of (O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad) + Average of (Average of (Average of (O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad)))) -! Estimated using template (O_rad/NonDeO;XH_s_Rrad) for rate rule (O_rad/NonDeO;Cdpri_Orad) -HO2(6)+CH2CHO(31)=H2O2(8)+CH2CO(25) 4.159e+06 2.018 -1.200 +! Average of [Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad]]]] +! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] +CH2CHO(31)+HO2(6)=CH2CO(25)+H2O2(8) 4.159e+06 2.018 -1.200 -! Reaction index: Chemkin #237; RMG #477 +! Reaction index: Chemkin #242; RMG #503 ! Template reaction: H_Abstraction ! Flux pairs: HO2(6), O2(7); CH2CHO(31), CH3CHO(32); -! Average of (Average of (Average of (Average of (ROOH_pri;C_rad/H2/CO + ROOH_sec;C_rad/H2/CO)))) -! Estimated using template (X_H;C_rad/H2/CO) for rate rule (Orad_O_H;C_rad/H2/CO) +! Average of [Average of [Average of [Average of [ROOH_pri;C_rad/H2/CO + ROOH_sec;C_rad/H2/CO]]]] +! Estimated using template [X_H;C_rad/H2/CO] for rate rule [Orad_O_H;C_rad/H2/CO] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -192.02 kJ/mol, dGrxn(298 K) = -186.55 kJ/mol -HO2(6)+CH2CHO(31)=O2(7)+CH3CHO(32) 1.730e-10 6.300 -2.140 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -154.78 kJ/mol, dGrxn(298 K) = -151.34 kJ/mol +CH2CHO(31)+HO2(6)=CH3CHO(32)+O2(7) 1.730e-10 6.300 -2.140 -! Reaction index: Chemkin #238; RMG #483 +! Reaction index: Chemkin #243; RMG #509 ! Template reaction: H_Abstraction ! Flux pairs: H2O2(8), HO2(6); CH2CHO(31), CH3CHO(32); -! Average of (Average of (ROOH_pri;C_rad/H2/CO + ROOH_sec;C_rad/H2/CO) + Average of (H2O2;C_rad/H2/Cs + Average of (H2O2;C_rad/H2/Cd\H_Cd\H2))) -! Estimated using average of templates (O/H/NonDeO;C_rad/H2/CO) + (H2O2;C_pri_rad) for rate rule (H2O2;C_rad/H2/CO) +! Average of [Average of [ROOH_pri;C_rad/H2/CO + ROOH_sec;C_rad/H2/CO] + Average of [H2O2;C_rad/H2/Cs + Average of [H2O2;C_rad/H2/Cd\H_Cd\H2]]] +! Estimated using average of templates [O/H/NonDeO;C_rad/H2/CO] + [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/CO] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -52.05 kJ/mol, dGrxn(298 K) = -52.56 kJ/mol -H2O2(8)+CH2CHO(31)=HO2(6)+CH3CHO(32) 1.060e-05 5.025 1.657 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -14.80 kJ/mol, dGrxn(298 K) = -17.34 kJ/mol +CH2CHO(31)+H2O2(8)=CH3CHO(32)+HO2(6) 1.060e-05 5.025 1.657 -! Reaction index: Chemkin #239; RMG #488 +! Reaction index: Chemkin #244; RMG #514 ! Template reaction: H_Abstraction ! Flux pairs: H2O2(8), HO2(6); C2H5(27), ethane(1); -! Estimated using template (H2O2;C_rad/H2/Cs) for rate rule (H2O2;C_rad/H2/Cs\H3) +! Estimated using template [H2O2;C_rad/H2/Cs] for rate rule [H2O2;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -66.82 kJ/mol, dGrxn(298 K) = -59.70 kJ/mol -H2O2(8)+C2H5(27)=HO2(6)+ethane(1) 3.000e+00 3.280 1.050 +C2H5(27)+H2O2(8)=ethane(1)+HO2(6) 3.000e+00 3.280 1.050 + +! Reaction index: Chemkin #245; RMG #565 +! Template reaction: H_Abstraction +! Flux pairs: CH(9), C(29); CH(9), CH2(S)(13); +! Average of [Average of [Average of [OH_rad_H;N_atom_quartet] + Average of [OH_rad_H;N_atom_quartet]] + Average of [Average of +! [OH_rad_H;N_atom_quartet]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Y_1centertrirad] for rate rule [C_doublet_H;CH_doublet] +! Multiplied by reaction path degeneracy 8 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -122.17 kJ/mol, dGrxn(298 K) = -100.23 kJ/mol +CH(9)+CH(9)=C(29)+CH2(S)(13) 5.120e+13 0.100 21.260 -! Reaction index: Chemkin #240; RMG #525 +! Reaction index: Chemkin #246; RMG #567 ! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH(9); CH2(11), CH3(14); -! Average of (Average of (NH_triplet_H;O_atom_triplet) + Average of (NH_triplet_H;O_atom_triplet)) -! Estimated using template (Xbirad_H;Y_1centerbirad) for rate rule (CH2_triplet_H;CH2_triplet) +! Flux pairs: CH(9), C(29); CH2(11), CH3(14); +! Average of [Average of [Average of [Average of [O/H/NonDeC;CH2_triplet]] + Average of [CO_pri;CH2_triplet] + Average of [Average of +! [C/H2/NonDeC;CH2_triplet] + Average of [Average of [C/H/Cs3;CH2_triplet]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CH2_triplet] for rate rule [C_doublet_H;CH2_triplet] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -42.50 kJ/mol, dGrxn(298 K) = -38.52 kJ/mol -CH2(11)+CH2(11)=CH(9)+CH3(14) 3.400e+08 1.500 3.370 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -162.62 kJ/mol, dGrxn(298 K) = -145.33 kJ/mol +CH(9)+CH2(11)=C(29)+CH3(14) 6.808e+05 1.610 4.377 -! Reaction index: Chemkin #241; RMG #526 +! Reaction index: Chemkin #247; RMG #569 ! Template reaction: H_Abstraction -! Flux pairs: CH(9), CH2(11); CH2O(15), HCO(12); -! Average of (Average of (CO_pri;O_atom_triplet + CO_pri;CH2_triplet) + Average of (Average of (CO_pri;O2b) + Average of (CO_pri;O_pri_rad + Average of -! (CO_pri;O_rad/NonDeC + CO_pri;O_rad/NonDeO)) + Average of (CO_pri;Cd_pri_rad) + Average of (Average of (CO_pri;CO_rad/NonDe)) + Average of -! (CO_pri;C_methyl + Average of (CO_pri;C_rad/H2/Cs + Average of (CO_pri;C_rad/H2/Cd\Cs_Cd\H2)) + Average of (CO_pri;C_rad/H/NonDeC) + Average of -! (Average of (CO_pri;C_rad/Cs3))))) -! Estimated using template (CO_pri;Y_rad_birad_trirad_quadrad) for rate rule (CO_pri;CH_quartet) +! Flux pairs: CH(9), C(29); HCO(12), CH2O(15); +! Average of [Average of [H2;CO_pri_rad + Average of [O_pri;CO_pri_rad] + Average of [C_methane;CO_pri_rad + Average of [C/H3/Cs;CO_pri_rad] + Average +! of [C/H2/NonDeC;CO_pri_rad] + Average of [Average of [C/H/Cs3;CO_pri_rad]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CO_pri_rad] for rate rule [C_doublet_H;CO_pri_rad] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -50.88 kJ/mol, dGrxn(298 K) = -56.23 kJ/mol -CH(9)+CH2O(15)=CH2(11)+HCO(12) 7.099e+08 0.987 7.207 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -69.24 kJ/mol, dGrxn(298 K) = -50.57 kJ/mol +CH(9)+HCO(12)=C(29)+CH2O(15) 3.247e+06 1.948 20.555 -! Reaction index: Chemkin #242; RMG #527 +! Reaction index: Chemkin #248; RMG #571 ! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH(9); CH3(14), CH4(16); -! Average of (NH_triplet_H;C_methyl) -! Estimated using template (Xbirad_H;C_methyl) for rate rule (CH2_triplet_H;C_methyl) +! Flux pairs: CH(9), C(29); CH3(14), CH4(16); +! Average of [Average of [NH_triplet_H;C_methyl] + Average of [Average of [NH2_rad_H;C_methyl + Average of [N3s_rad_H/H/NonDeN;C_methyl]]] + +! X_H;C_methyl] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_methyl] for rate rule [C_doublet_H;C_methyl] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -17.57 kJ/mol, dGrxn(298 K) = -11.56 kJ/mol -CH2(11)+CH3(14)=CH(9)+CH4(16) 1.640e+06 1.870 5.850 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -137.69 kJ/mol, dGrxn(298 K) = -118.36 kJ/mol +CH(9)+CH3(14)=CH4(16)+C(29) 3.652e+07 1.570 0.688 -! Reaction index: Chemkin #243; RMG #528 +! Reaction index: Chemkin #249; RMG #572 +! Template reaction: H_Abstraction +! Flux pairs: CH2(S)(13), CH(9); CH2(11), CH3(14); +! Average of [Average of [NH_triplet_H;O_atom_triplet] + Average of [NH_triplet_H;O_atom_triplet]] +! Estimated using template [Xbirad_H;Y_1centerbirad] for rate rule [CH2_singlet_H;CH2_triplet] +! Multiplied by reaction path degeneracy 4 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -40.46 kJ/mol, dGrxn(298 K) = -45.10 kJ/mol +CH2(11)+CH2(S)(13)=CH(9)+CH3(14) 6.800e+08 1.500 3.370 + +! Reaction index: Chemkin #250; RMG #573 ! Template reaction: Disproportionation -! Flux pairs: CH(9), CH2(11); CH2OH(18), CH2O(15); -! Average of (Average of (O2b;O_Csrad) + Average of (O_atom_triplet;O_Csrad + CH2_triplet;O_Csrad) + Average of (Average of (Ct_rad/Ct;O_Csrad from -! training reaction 1) + Average of (O_pri_rad;O_Csrad + Average of (O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad)) + Average of (Cd_pri_rad;O_Csrad) + -! Average of (CO_pri_rad;O_Csrad) + Average of (C_methyl;O_Csrad + Average of (C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad) + Average -! of (C_rad/H/NonDeC;O_Csrad) + Average of (Average of (C_rad/Cs3;O_Csrad))) + H_rad;O_Csrad)) -! Estimated using template (Y_rad_birad_trirad_quadrad;O_Csrad) for rate rule (CH_quartet;O_Csrad) -CH(9)+CH2OH(18)=CH2(11)+CH2O(15) 1.286e+13 -0.010 0.000 +! Flux pairs: C(29), CH(9); CH3O(19), CH2O(15); +! Average of [Average of [H_rad;Cmethyl_Orad + H_rad;Cmethyl_Orad]] +! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] for rate rule [C_triplet;Cmethyl_Orad] +! Multiplied by reaction path degeneracy 6 +CH3O(19)+C(29)=CH2O(15)+CH(9) 1.086e+14 0.000 0.000 -! Reaction index: Chemkin #244; RMG #529 +! Reaction index: Chemkin #251; RMG #574 ! Template reaction: Disproportionation -! Flux pairs: CH(9), CH2(11); CH3O(19), CH2O(15); -! Average of (Average of (H_rad;Cmethyl_Orad)) -! Estimated using template (Y_rad_birad_trirad_quadrad;Cmethyl_Orad) for rate rule (CH_quartet;Cmethyl_Orad) -! Multiplied by reaction path degeneracy 3 -CH(9)+CH3O(19)=CH2(11)+CH2O(15) 5.430e+13 0.000 0.000 +! Flux pairs: C(29), CH(9); CH2OH(18), CH2O(15); +! Average of [Average of [O2b;O_Csrad] + Average of [O_atom_triplet;O_Csrad + CH2_triplet;O_Csrad] + Average of [H_rad;O_Csrad + Average of +! [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of +! [Cd_pri_rad;O_Csrad] + Average of [CO_pri_rad;O_Csrad] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + +! C_rad/H2/O;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + H_rad;O_Csrad]] +! Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [C_triplet;O_Csrad] +! Multiplied by reaction path degeneracy 2 +CH2OH(18)+C(29)=CH2O(15)+CH(9) 2.503e+13 -0.009 0.000 -! Reaction index: Chemkin #245; RMG #531 +! Reaction index: Chemkin #252; RMG #575 ! Template reaction: H_Abstraction -! Flux pairs: CH(9), CH2(11); CH3OH(20), CH2OH(18); -! Average of (Average of (C/H3/O;H_rad + Average of (C/H3/O;O_pri_rad) + Average of (C/H3/O;C_methyl))) -! Estimated using template (C/H3/O;Y_rad_birad_trirad_quadrad) for rate rule (C/H3/O;CH_quartet) -! Multiplied by reaction path degeneracy 3 +! Flux pairs: CH(9), CH2(S)(13); CH2O(15), HCO(12); +! Average of [Average of [CO_pri;O_atom_triplet + CO_pri;CH2_triplet] + Average of [Average of [CO_pri;O2b] + Average of [CO_pri;O_pri_rad + Average of +! [CO_pri;O_rad/NonDeC + CO_pri;O_rad/NonDeO]] + Average of [CO_pri;Cd_pri_rad] + Average of [Average of [CO_pri;CO_rad/NonDe]] + Average of +! [CO_pri;C_methyl + Average of [CO_pri;C_rad/H2/Cs + Average of [CO_pri;C_rad/H2/Cd\Cs_Cd\H2]] + Average of [CO_pri;C_rad/H/NonDeC] + Average of +! [Average of [CO_pri;C_rad/Cs3]]]]] +! Estimated using template [CO_pri;Y_rad_birad_trirad_quadrad] for rate rule [CO_pri;CH_doublet] +! Multiplied by reaction path degeneracy 4 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -52.93 kJ/mol, dGrxn(298 K) = -49.66 kJ/mol +CH2O(15)+CH(9)=HCO(12)+CH2(S)(13) 1.420e+09 0.987 7.207 + +! Reaction index: Chemkin #253; RMG #576 +! Template reaction: H_Abstraction +! Flux pairs: CH2(S)(13), CH(9); CH3(14), CH4(16); +! Average of [NH_triplet_H;C_methyl] +! Estimated using template [Xbirad_H;C_methyl] for rate rule [CH2_singlet_H;C_methyl] +! Multiplied by reaction path degeneracy 4 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -15.52 kJ/mol, dGrxn(298 K) = -18.13 kJ/mol +CH2(S)(13)+CH3(14)=CH4(16)+CH(9) 3.280e+06 1.870 5.850 + +! Reaction index: Chemkin #254; RMG #579 +! Template reaction: Disproportionation +! Flux pairs: CH(9), CH2(S)(13); CH2OH(18), CH2O(15); +! Average of [Average of [O2b;O_Csrad] + Average of [O_atom_triplet;O_Csrad + CH2_triplet;O_Csrad] + Average of [H_rad;O_Csrad + Average of +! [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of +! [Cd_pri_rad;O_Csrad] + Average of [CO_pri_rad;O_Csrad] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + +! C_rad/H2/O;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + H_rad;O_Csrad]] +! Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_doublet;O_Csrad] +! Multiplied by reaction path degeneracy 2 +CH2OH(18)+CH(9)=CH2O(15)+CH2(S)(13) 2.503e+13 -0.009 0.000 + +! Reaction index: Chemkin #255; RMG #580 +! Template reaction: H_Abstraction +! Flux pairs: CH(9), C(29); CH2OH(18), CH3OH(20); +! Average of [Average of [Average of [Average of [C/H2/NonDeC;C_rad/H2/O]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/O] for rate rule [C_doublet_H;C_rad/H2/O] +! Multiplied by reaction path degeneracy 2 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -102.96 kJ/mol, dGrxn(298 K) = -84.88 kJ/mol +CH2OH(18)+CH(9)=CH3OH(20)+C(29) 6.040e+01 2.950 11.980 + +! Reaction index: Chemkin #256; RMG #581 +! Template reaction: Disproportionation +! Flux pairs: CH(9), CH2(S)(13); CH3O(19), CH2O(15); +! Average of [Average of [H_rad;Cmethyl_Orad + H_rad;Cmethyl_Orad]] +! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] for rate rule [CH_doublet;Cmethyl_Orad] +! Multiplied by reaction path degeneracy 6 +CH3O(19)+CH(9)=CH2O(15)+CH2(S)(13) 1.086e+14 0.000 0.000 + +! Reaction index: Chemkin #257; RMG #582 +! Template reaction: H_Abstraction +! Flux pairs: CH(9), C(29); CH3O(19), CH3OH(20); +! Average of [Average of [H2;O_rad/NonDeC + Average of [O_pri;O_rad/NonDeC] + Average of [S_pri;O_rad/NonDeC + Average of [S/H/NonDeC;O_rad/NonDeC]] + +! Average of [CO_pri;O_rad/NonDeC] + Average of [C_methane;O_rad/NonDeC + Average of [C/H3/Cs;O_rad/NonDeC + Average of [Average of [Average of +! [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + +! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]] + +! Average of [Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + +! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]] + Average of [C/H2/NonDeC;O_rad/NonDeC] + Average of [Average of [C/H/Cs3;O_rad/NonDeC]] + Average of +! [Average of [Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + +! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]]] + Average of [Average of [Average of [Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of +! [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]]]] + Average of [Average of [Average of [Average of [Average of +! [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeC] for rate rule [C_doublet_H;O_rad/NonDeC] +! Multiplied by reaction path degeneracy 2 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -135.43 kJ/mol, dGrxn(298 K) = -117.83 kJ/mol +CH3O(19)+CH(9)=CH3OH(20)+C(29) 8.737e+00 3.468 3.112 + +! Reaction index: Chemkin #258; RMG #584 +! Template reaction: H_Abstraction +! Flux pairs: CH(9), CH2(S)(13); CH3OH(20), CH2OH(18); +! Average of [Average of [C/H3/O;H_rad + Average of [C/H3/O;O_pri_rad] + Average of [C/H3/O;C_methyl]]] +! Estimated using template [C/H3/O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/O;CH_doublet] +! Multiplied by reaction path degeneracy 6 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -19.20 kJ/mol, dGrxn(298 K) = -15.35 kJ/mol +CH3OH(20)+CH(9)=CH2OH(18)+CH2(S)(13) 5.458e+01 3.633 3.263 + +! Reaction index: Chemkin #259; RMG #585 +! Template reaction: H_Abstraction +! Flux pairs: CH2(S)(13), CH(9); CH3O(19), CH3OH(20); +! Average of [Average of [H2;O_rad/NonDeC + Average of [O_pri;O_rad/NonDeC] + Average of [S_pri;O_rad/NonDeC + Average of [S/H/NonDeC;O_rad/NonDeC]] + +! Average of [CO_pri;O_rad/NonDeC] + Average of [C_methane;O_rad/NonDeC + Average of [C/H3/Cs;O_rad/NonDeC + Average of [Average of [Average of +! [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + +! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]] + +! Average of [Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + +! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]] + Average of [C/H2/NonDeC;O_rad/NonDeC] + Average of [Average of [C/H/Cs3;O_rad/NonDeC]] + Average of +! [Average of [Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + +! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]]] + Average of [Average of [Average of [Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of +! [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]]]] + Average of [Average of [Average of [Average of [Average of +! [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeC] for rate rule [CH2_singlet_H;O_rad/NonDeC] +! Multiplied by reaction path degeneracy 4 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -17.16 kJ/mol, dGrxn(298 K) = -21.92 kJ/mol -CH(9)+CH3OH(20)=CH2(11)+CH2OH(18) 2.729e+01 3.633 3.263 - -! Reaction index: Chemkin #246; RMG #532 -! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH(9); CH3O(19), CH3OH(20); -! Average of (Average of (H2;O_rad/NonDeC + Average of (O_pri;O_rad/NonDeC) + Average of (S_pri;O_rad/NonDeC + Average of (S/H/NonDeC;O_rad/NonDeC)) + -! Average of (CO_pri;O_rad/NonDeC) + Average of (C_methane;O_rad/NonDeC + Average of (C/H3/Cs;O_rad/NonDeC + Average of (Average of (Average of -! (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2) + Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2) + Average of (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + -! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2)) + Average of (Average of (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2))) + -! Average of (Average of (C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2) + Average of (Average of (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + -! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2)))) + Average of (C/H2/NonDeC;O_rad/NonDeC) + Average of (Average of (C/H/Cs3;O_rad/NonDeC)) + Average of -! (Average of (Average of (C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2) + Average of (Average of (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + -! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2))))) + Average of (Average of (Average of (Average of (C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2) + Average of (Average of -! (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2)))))) + Average of (Average of (Average of (Average of (Average of -! (C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2) + Average of (Average of (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2))))))) -! Estimated using template (X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeC) for rate rule (CH2_triplet_H;O_rad/NonDeC) +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -13.26 kJ/mol, dGrxn(298 K) = -17.60 kJ/mol +CH3O(19)+CH2(S)(13)=CH3OH(20)+CH(9) 1.747e+01 3.468 3.112 + +! Reaction index: Chemkin #260; RMG #586 +! Template reaction: H_Abstraction +! Flux pairs: CH(9), C(29); C2H(21), C2H2(22); +! Average of [Average of [H2;Ct_rad + Average of [Average of [O_pri;Ct_rad/N] + Average of [O/H/NonDeC;Ct_rad] + Average of [O_pri;Ct_rad/N]] + Average +! of [Average of [Cd/H/NonDeC;Ct_rad]] + Average of [C_methane;Ct_rad + Average of [C/H3/Cs;Ct_rad] + Average of [C/H2/NonDeC;Ct_rad] + Average of +! [Average of [C/H/Cs3;Ct_rad]] + Average of [C_methane;Ct_rad/N]] + Average of [Average of [Average of [NH3;Ct_rad/N] + Average of [NH3;Ct_rad/N]] + +! Average of [Average of [NH3;Ct_rad/N]]] + Average of [H2;Ct_rad/N + Average of [O_pri;Ct_rad/N] + Average of [C_methane;Ct_rad/N] + Average of +! [Average of [NH3;Ct_rad/N]]]] + Average of [Average of [H2;Ct_rad/N + Average of [O_pri;Ct_rad/N] + Average of [C_methane;Ct_rad/N] + Average of +! [Average of [NH3;Ct_rad/N]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Ct_rad] for rate rule [C_doublet_H;Ct_rad/Ct] +! Multiplied by reaction path degeneracy 2 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -254.38 kJ/mol, dGrxn(298 K) = -233.07 kJ/mol +C2H(21)+CH(9)=C2H2(22)+C(29) 1.346e+11 0.655 2.019 + +! Reaction index: Chemkin #261; RMG #588 +! Template reaction: Disproportionation +! Flux pairs: C(29), CH(9); C2H3(24), C2H2(22); +! Average of [Average of [O2b;Cds/H2_d_Crad from training reaction 2]] +! Estimated using template [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] for rate rule [C_triplet;Cds/H2_d_Crad] +! Multiplied by reaction path degeneracy 4 +C2H3(24)+C(29)=C2H2(22)+CH(9) 4.160e+16 -1.260 3.310 + +! Reaction index: Chemkin #262; RMG #589 +! Template reaction: H_Abstraction +! Flux pairs: CH2(S)(13), CH(9); C2H(21), C2H2(22); +! Average of [Average of [Average of [H2;Ct_rad + Average of [Average of [O_pri;Ct_rad/N] + Average of [O/H/NonDeC;Ct_rad] + Average of +! [O_pri;Ct_rad/N]] + Average of [Average of [Cd/H/NonDeC;Ct_rad]] + Average of [C_methane;Ct_rad + Average of [C/H3/Cs;Ct_rad] + Average of +! [C/H2/NonDeC;Ct_rad] + Average of [Average of [C/H/Cs3;Ct_rad]] + Average of [C_methane;Ct_rad/N]] + Average of [Average of [Average of [NH3;Ct_rad/N] +! + Average of [NH3;Ct_rad/N]] + Average of [Average of [NH3;Ct_rad/N]]] + Average of [H2;Ct_rad/N + Average of [O_pri;Ct_rad/N] + Average of +! [C_methane;Ct_rad/N] + Average of [Average of [NH3;Ct_rad/N]]]] + Average of [Average of [H2;Ct_rad/N + Average of [O_pri;Ct_rad/N] + Average of +! [C_methane;Ct_rad/N] + Average of [Average of [NH3;Ct_rad/N]]]]] + Average of [Average of [NH_triplet_H;H_rad + Average of [NH_triplet_H;O_pri_rad] + +! Average of [NH_triplet_H;C_methyl] + Average of [Average of [NH_triplet_H;NH2_rad]]] + Average of [NH_triplet_H;H_rad] + Average of [Average of +! [NH_triplet_H;O_pri_rad] + Average of [NH_triplet_H;O_pri_rad]] + Average of [Average of [NH_triplet_H;C_methyl] + Average of [NH_triplet_H;C_methyl]] +! + Average of [Average of [Average of [NH_triplet_H;NH2_rad]] + Average of [Average of [NH_triplet_H;NH2_rad] + Average of [NH_triplet_H;NH2_rad]]]]] +! Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Ct_rad] + [Xbirad_H;Y_rad] for rate rule [CH2_singlet_H;Ct_rad/Ct] +! Multiplied by reaction path degeneracy 4 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -132.21 kJ/mol, dGrxn(298 K) = -132.84 kJ/mol +C2H(21)+CH2(S)(13)=C2H2(22)+CH(9) 8.987e+09 1.054 2.201 + +! Reaction index: Chemkin #263; RMG #592 +! Template reaction: H_Abstraction +! Flux pairs: CH(9), C(29); HCCO(23), CH2CO(25); +! Average of [Average of [H2;Cd_Cdd_rad/H + Average of [Cd_pri;Cd_Cdd_rad/H + Average of [Cd/H/NonDeC;Cd_Cdd_rad/H + Cd/H/NonDeS;Cd_Cdd_rad/H + Average +! of [Cd/H/Ct;Cd_Cdd_rad/H + Cd/H/Cd;Cd_Cdd_rad/H + Cd/H/CS;Cd_Cdd_rad/H]] + Average of [Cd_Cdd/H2;Cd_Cdd_rad/H]] + Cb_H;Cd_Cdd_rad/H + Average of +! [CS_pri;Cd_Cdd_rad/H + Average of [CS/H/NonDeC;Cd_Cdd_rad/H + CS/H/NonDeS;Cd_Cdd_rad/H + Average of [CS/H/Ct;Cd_Cdd_rad/H + CS/H/Cd;Cd_Cdd_rad/H]]] + +! Average of [C_methane;Cd_Cdd_rad/H + Average of [C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of [C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H +! + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H]] + Average of [C/H2/NonDeC;Cd_Cdd_rad/H + Average of [C/H2/CsS;Cd_Cdd_rad/H] + Average of [Average of +! [C/H2/CtCs;Cd_Cdd_rad/H + C/H2/CbCs;Cd_Cdd_rad/H + C/H2/CdCs;Cd_Cdd_rad/H + C/H2/CSCs;Cd_Cdd_rad/H] + Average of [C/H2/CbS;Cd_Cdd_rad/H + +! C/H2/CtS;Cd_Cdd_rad/H + C/H2/CdS;Cd_Cdd_rad/H + C/H2/CSS;Cd_Cdd_rad/H]] + Average of [C/H2/CtCt;Cd_Cdd_rad/H + C/H2/CdCd;Cd_Cdd_rad/H]] + Average of +! [Average of [C/H/Cs3;Cd_Cdd_rad/H + Average of [C/H/Cs2S;Cd_Cdd_rad/H]] + Average of [Average of [C/H/Cs2Ct;Cd_Cdd_rad/H + C/H/Cs2Cb;Cd_Cdd_rad/H + +! C/H/Cs2Cd;Cd_Cdd_rad/H + C/H/Cs2CS;Cd_Cdd_rad/H] + Average of [C/H/CbCsS;Cd_Cdd_rad/H + C/H/CtCsS;Cd_Cdd_rad/H + C/H/CSCsS;Cd_Cdd_rad/H]] + Average of +! [Average of [C/H/CtCt;Cd_Cdd_rad/H + C/H/CdCd;Cd_Cdd_rad/H]]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cdd_rad/H] for rate rule [C_doublet_H;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -15.31 kJ/mol, dGrxn(298 K) = -11.03 kJ/mol -CH3O(19)+CH2(11)=CH(9)+CH3OH(20) 8.737e+00 3.468 3.112 - -! Reaction index: Chemkin #247; RMG #534 -! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH(9); C2H(21), C2H2(22); -! Average of (Average of (Average of (H2;Ct_rad + Average of (Average of (O_pri;Ct_rad/N) + Average of (O/H/NonDeC;Ct_rad) + Average of -! (O_pri;Ct_rad/N)) + Average of (Average of (Cd/H/NonDeC;Ct_rad)) + Average of (C_methane;Ct_rad + Average of (C/H3/Cs;Ct_rad) + Average of -! (C/H2/NonDeC;Ct_rad) + Average of (Average of (C/H/Cs3;Ct_rad)) + Average of (C_methane;Ct_rad/N)) + Average of (Average of (Average of (NH3;Ct_rad/N) -! + Average of (NH3;Ct_rad/N)) + Average of (Average of (NH3;Ct_rad/N))) + Average of (H2;Ct_rad/N + Average of (O_pri;Ct_rad/N) + Average of -! (C_methane;Ct_rad/N) + Average of (Average of (NH3;Ct_rad/N)))) + Average of (Average of (H2;Ct_rad/N + Average of (O_pri;Ct_rad/N) + Average of -! (C_methane;Ct_rad/N) + Average of (Average of (NH3;Ct_rad/N))))) + Average of (Average of (NH_triplet_H;H_rad + Average of (NH_triplet_H;O_pri_rad) + -! Average of (NH_triplet_H;C_methyl) + Average of (Average of (NH_triplet_H;NH2_rad))) + Average of (NH_triplet_H;H_rad) + Average of (Average of -! (NH_triplet_H;O_pri_rad) + Average of (NH_triplet_H;O_pri_rad)) + Average of (Average of (NH_triplet_H;C_methyl) + Average of (NH_triplet_H;C_methyl)) -! + Average of (Average of (Average of (NH_triplet_H;NH2_rad)) + Average of (Average of (NH_triplet_H;NH2_rad) + Average of (NH_triplet_H;NH2_rad))))) -! Estimated using average of templates (X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Ct_rad) + (Xbirad_H;Y_rad) for rate rule (CH2_triplet_H;Ct_rad/Ct) +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -164.43 kJ/mol, dGrxn(298 K) = -144.01 kJ/mol +HCCO(23)+CH(9)=CH2CO(25)+C(29) 4.031e-02 4.340 16.331 + +! Reaction index: Chemkin #264; RMG #594 +! Template reaction: H_Abstraction +! Flux pairs: CH(9), C(29); HCCO(23), HCCOH(30); +! Average of [Average of [Average of [Average of [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of +! [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of +! [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Average of +! [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of +! [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]]]] + Average of [Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] + Average of [Average of +! [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average +! of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] + Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]]] + Average of [Average of [Average of [Average of [Average of +! [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Average +! of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]] + Average of [Average of +! [Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of +! [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]]] + Average of [Average of [Average of [Average of [Average of +! [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of +! [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] +! + Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of [Average of [Average of [Average of [Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of +! [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of +! [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]]]] + Average of [Average of [Average of [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs] + +! Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of +! [H2O2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] + Average of +! [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of [Average of [Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + +! Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average +! of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]] + Average of +! [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of +! [Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]]] + Average of [Average of [Average of [Average of +! [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]]] + Average of [Average of [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of +! [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/OneDeC] for rate rule [C_doublet_H;O_rad/OneDeC] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -134.26 kJ/mol, dGrxn(298 K) = -126.27 kJ/mol -CH2(11)+C2H(21)=CH(9)+C2H2(22) 4.493e+09 1.054 2.201 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -31.50 kJ/mol, dGrxn(298 K) = -14.35 kJ/mol +HCCO(23)+CH(9)=C(29)+HCCOH(30) 4.669e-04 4.597 12.582 -! Reaction index: Chemkin #248; RMG #536 +! Reaction index: Chemkin #265; RMG #596 ! Template reaction: Disproportionation -! Flux pairs: CH(9), CH2(11); C2H3(24), C2H2(22); -! Average of (Average of (O2b;Cd_Cdrad)) -! Estimated using template (Y_rad_birad_trirad_quadrad;Cd_Cdrad) for rate rule (CH_quartet;Cd_Cdrad) +! Flux pairs: CH(9), CH2(S)(13); C2H3(24), C2H2(22); +! Average of [Average of [O2b;Cds/H2_d_Crad from training reaction 2]] +! Estimated using template [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] for rate rule [CH_doublet;Cds/H2_d_Crad] +! Multiplied by reaction path degeneracy 4 +C2H3(24)+CH(9)=C2H2(22)+CH2(S)(13) 4.160e+16 -1.260 3.310 + +! Reaction index: Chemkin #266; RMG #597 +! Template reaction: H_Abstraction +! Flux pairs: CH(9), C(29); C2H3(24), C2H4(26); +! Average of [Average of [Average of [Average of [C/H3/Cs;Cd_Cd\H2_pri_rad] + Average of [Average of [C/H2/CsO;Cd_Cd\H2_pri_rad]] + Average of [Average +! of [Average of [C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad]]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H2_pri_rad] for rate rule [C_doublet_H;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 -CH(9)+C2H3(24)=CH2(11)+C2H2(22) 2.600e+15 -1.260 3.310 - -! Reaction index: Chemkin #249; RMG #538 -! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH(9); HCCO(23), CH2CO(25); -! Average of (Average of (H2;Cd_Cdd_rad/H + Average of (Cd_pri;Cd_Cdd_rad/H + Average of (Cd/H/NonDeC;Cd_Cdd_rad/H + Cd/H/NonDeS;Cd_Cdd_rad/H + Average -! of (Cd/H/Ct;Cd_Cdd_rad/H + Cd/H/Cd;Cd_Cdd_rad/H + Cd/H/CS;Cd_Cdd_rad/H)) + Average of (Cd_Cdd/H2;Cd_Cdd_rad/H)) + Cb_H;Cd_Cdd_rad/H + Average of -! (CS_pri;Cd_Cdd_rad/H + Average of (CS/H/NonDeC;Cd_Cdd_rad/H + CS/H/NonDeS;Cd_Cdd_rad/H + Average of (CS/H/Ct;Cd_Cdd_rad/H + CS/H/Cd;Cd_Cdd_rad/H))) + -! Average of (C_methane;Cd_Cdd_rad/H + Average of (C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of (C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H -! + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H)) + Average of (C/H2/NonDeC;Cd_Cdd_rad/H + Average of (C/H2/CsS;Cd_Cdd_rad/H) + Average of (Average of -! (C/H2/CtCs;Cd_Cdd_rad/H + C/H2/CbCs;Cd_Cdd_rad/H + C/H2/CdCs;Cd_Cdd_rad/H + C/H2/CSCs;Cd_Cdd_rad/H) + Average of (C/H2/CbS;Cd_Cdd_rad/H + -! C/H2/CtS;Cd_Cdd_rad/H + C/H2/CdS;Cd_Cdd_rad/H + C/H2/CSS;Cd_Cdd_rad/H)) + Average of (C/H2/CtCt;Cd_Cdd_rad/H + C/H2/CdCd;Cd_Cdd_rad/H)) + Average of -! (Average of (C/H/Cs3;Cd_Cdd_rad/H + Average of (C/H/Cs2S;Cd_Cdd_rad/H)) + Average of (Average of (C/H/Cs2Ct;Cd_Cdd_rad/H + C/H/Cs2Cb;Cd_Cdd_rad/H + -! C/H/Cs2Cd;Cd_Cdd_rad/H + C/H/Cs2CS;Cd_Cdd_rad/H) + Average of (C/H/CbCsS;Cd_Cdd_rad/H + C/H/CtCsS;Cd_Cdd_rad/H + C/H/CSCsS;Cd_Cdd_rad/H)) + Average of -! (Average of (C/H/CtCt;Cd_Cdd_rad/H + C/H/CdCd;Cd_Cdd_rad/H)))))) -! Estimated using template (X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cdd_rad/H) for rate rule (CH2_triplet_H;Cd_Cdd_rad/H) +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -164.43 kJ/mol, dGrxn(298 K) = -142.29 kJ/mol +C2H3(24)+CH(9)=C2H4(26)+C(29) 5.902e-02 3.927 1.663 + +! Reaction index: Chemkin #267; RMG #600 +! Template reaction: Disproportionation +! Flux pairs: C(29), CH(9); CH2CHO(31), CH2CO(25); +! Average of [Average of [Average of [Average of [O2b;Cdpri_Csrad] + Average of [O2b;O_Csrad] + Average of [O2b;Cmethyl_Csrad] + Average of +! [O2b;C/H2/Nd_Rrad + O2b;C/H2/De_Rrad] + Average of [O2b;C/H/NdNd_Rrad + O2b;C/H/NdDe_Rrad + O2b;C/H/DeDe_Rrad]] + Average of [Average of +! [O2b;Cdpri_Csrad] + Average of [O2b;Cdpri_Csrad]] + Average of [Average of [O2b;O_Csrad] + Average of [O2b;O_Csrad]] + Average of [Average of +! [O2b;Cmethyl_Csrad] + Average of [O2b;Cmethyl_Csrad + Average of [O2b;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [O2b;C/H2/Nd_Rrad + +! O2b;C/H2/De_Rrad] + Average of [O2b;C/H2/Nd_Rrad + Average of [O2b;C/H2/Nd_Csrad]] + Average of [O2b;C/H2/De_Rrad + Average of [O2b;C/H2/De_Csrad]]] + +! Average of [Average of [O2b;C/H/NdNd_Rrad + O2b;C/H/NdDe_Rrad + O2b;C/H/DeDe_Rrad] + Average of [O2b;C/H/NdNd_Rrad + Average of [O2b;C/H/NdNd_Csrad]] +! + Average of [O2b;C/H/NdDe_Rrad] + Average of [O2b;C/H/DeDe_Rrad]]] + Average of [Average of [Average of [O_atom_triplet;O_Csrad + +! O_atom_triplet;O_Nrad] + Average of [O_atom_triplet;Cmethyl_Nrad] + Average of [Average of [Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + +! O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad]]]] + Average of [Average of [CH2_triplet;O_Csrad] + Average of +! [CH2_triplet;Cmethyl_Csrad] + Average of [Average of [CH2_triplet;C/H2/Nd_Csrad]]] + Average of [Average of [O_atom_triplet;O_Csrad + +! O_atom_triplet;O_Nrad] + Average of [CH2_triplet;O_Csrad] + Average of [O_atom_triplet;O_Csrad + CH2_triplet;O_Csrad] + Average of +! [O_atom_triplet;O_Nrad]] + Average of [Average of [O_atom_triplet;Cmethyl_Nrad] + Average of [CH2_triplet;Cmethyl_Csrad] + Average of +! [CH2_triplet;Cmethyl_Csrad] + Average of [O_atom_triplet;Cmethyl_Nrad]] + Average of [Average of [Average of [CH2_triplet;C/H2/Nd_Csrad]] + Average of +! [Average of [CH2_triplet;C/H2/Nd_Csrad] + Average of [CH2_triplet;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [Average of [Average of +! [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of +! [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad]] + Average of [Average of [Average of +! [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad] + Average of [Average of +! [O_atom_triplet;N3s/H2_s_Cssrad] + Average of [O_atom_triplet;N3s/H2_s_Cssrad]] + Average of [O_atom_triplet;N3s/H2_s_Orad] + Average of +! [O_atom_triplet;N3s/H2_s_Nrad]]]]] + Average of [Average of [Average of [H_rad;O_Csrad + H_rad;O_Nrad] + Average of [H_rad;Cmethyl_Csrad + +! H_rad;Cmethyl_Orad + H_rad;Cmethyl_Nrad] + Average of [Average of [H_rad;C/H2/Nd_Csrad]] + Average of [Average of [H_rad;C/H/NdNd_Csrad]] + Average of +! [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of +! [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of +! [Average of [Ct_rad/Ct;C/H/NdNd_Csrad]]] + Average of [Average of [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [Ct_rad/Ct;O_Csrad from +! training reaction 1]] + Average of [Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [Ct_rad/Ct;Cmethyl_Csrad]] + Average of [Average of [Average of +! [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of [Ct_rad/Ct;C/H2/Nd_Csrad]]] + Average of [Average of +! [Average of [Ct_rad/Ct;C/H/NdNd_Csrad]] + Average of [Average of [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [Ct_rad/Ct;C/H/NdNd_Csrad]]]] + Average of +! [Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of [O_pri_rad;O_Csrad + O_pri_rad;O_Nrad] + Average of [O_pri_rad;Cmethyl_Csrad + +! O_pri_rad;Cmethyl_Nrad] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average +! of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of +! [O_rad/NonDeC;O_Csrad]] + Average of [Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [Average of [Average of +! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [O_rad/NonDeN;O_Orad]] + Average of [Average of +! [O_rad/NonDeC;O_Csrad] + Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeC;O_Csrad +! + O_rad/NonDeO;O_Csrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeO;O_Nrad]] + Average of [Average of [Average of [Average of +! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of +! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]]] + Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of +! [O_pri_rad;Cdpri_Csrad]] + Average of [Average of [O_pri_rad;O_Csrad + O_pri_rad;O_Nrad] + Average of [Average of [O_rad/NonDeC;O_Csrad] + Average of +! [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad] + Average +! of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeO;O_Nrad]] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + +! O_rad/NonDeO;O_Csrad]] + Average of [Average of [O_rad/NonDeN;O_Orad]] + Average of [O_pri_rad;O_Nrad + Average of [O_rad/NonDeO;O_Nrad]]] + Average +! of [Average of [O_pri_rad;Cmethyl_Csrad + O_pri_rad;Cmethyl_Nrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Nrad]] + +! Average of [Average of [Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of +! [O_pri_rad;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [O_pri_rad;C/H/NdNd_Csrad] + +! Average of [O_pri_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + +! O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of +! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]] + +! Average of [Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]] + Average of [Average +! of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of +! [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of +! [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] +! + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]]]] + Average of [Average of [Average of [Average of +! [S_rad/NonDeC;Cmethyl_Srad] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [S_rad/NonDeS;S_Csrad] + Average of +! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [S_rad/OneDe;C/H2/Nd_Csrad]] + Average of [Average +! of [S_rad/OneDe;C/H/NdNd_Csrad]]] + Average of [Average of [S_rad/NonDeS;S_Csrad] + Average of [S_rad/NonDeS;S_Csrad]] + Average of [Average of +! [S_rad/NonDeC;Cmethyl_Srad] + Average of [S_rad/NonDeC;Cmethyl_Srad]] + Average of [Average of [Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [S_rad/OneDe;C/H2/Nd_Csrad]] + Average of [Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + +! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad]] + +! Average of [Average of [S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] +! + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [S_rad/NonDeS;S_Csrad] + Average of +! [S_rad/NonDeS;S_Csrad]] + Average of [Average of [S_rad/NonDeS;S_Csrad]]] + Average of [Average of [Average of [S_rad/NonDeC;Cmethyl_Srad] + Average +! of [S_rad/NonDeC;Cmethyl_Srad]] + Average of [Average of [S_rad/NonDeC;Cmethyl_Srad]]] + Average of [Average of [Average of [Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [S_rad/OneDe;C/H2/Nd_Csrad]] + Average of [Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + +! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + +! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + +! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]]] + Average of +! [Average of [Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of +! [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]] + +! Average of [Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + +! S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]]]] + Average of [Average of [Average +! of [Cd_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;O_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad] + Average of [Average of +! [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Cd_pri_rad;Cdpri_Csrad] + Average of +! [Cd_pri_rad;Cdpri_Csrad]] + Average of [Average of [Cd_pri_rad;O_Csrad] + Average of [Cd_pri_rad;O_Csrad]] + Average of [Average of +! [Cd_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad]] + Average of [Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of +! [Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [Cd_pri_rad;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad]] + +! Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [Cd_pri_rad;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of +! [CO_pri_rad;O_Csrad]] + Average of [Average of [CO_pri_rad;O_Csrad] + Average of [CO_pri_rad;O_Csrad]]] + Average of [Average of [Average of +! [C_methyl;Cdpri_Csrad] + Average of [C_methyl;O_Csrad + C_methyl;O_Nrad] + Average of [C_methyl;Cmethyl_Csrad + C_methyl;Cmethyl_Nrad] + Average of +! [Average of [C_methyl;C/H2/Nd_Csrad]] + Average of [Average of [C_methyl;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of +! [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + +! Average of [C_rad/H2/Cs;O_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average +! of [C_rad/H2/Cs;C/H/NdNd_Csrad]]] + Average of [Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cd;O_Csrad] + Average of +! [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [Average of [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cd;C/H/NdNd_Csrad]]] + Average of +! [Average of [C_rad/H2/O;O_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of [Average of [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of +! [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [C_rad/H2/Cs;O_Csrad] + Average of [C_rad/H2/Cd;O_Csrad] + Average of +! [C_rad/H2/O;O_Csrad] + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad]] + Average of [Average of +! [C_rad/H2/Cs;Cmethyl_Csrad] + Average of [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad + +! C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of +! [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + +! C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cd;C/H/NdNd_Csrad]] +! + Average of [Average of [C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] +! + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]]]] + +! Average of [Average of [Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad] + Average of [C_rad/H/NonDeC;Cmethyl_Csrad] + +! Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of +! [Average of [C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of +! [C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of +! [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]]]] + Average of [Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + +! Average of [Average of [C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad]] +! + Average of [Average of [C_rad/H/NonDeC;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [C_rad/H/NonDeC;Cmethyl_Csrad] + +! Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] +! + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of +! [Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of +! [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of +! [C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + +! Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + +! Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average +! of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]]]] + Average +! of [Average of [Average of [Average of [C_rad/Cs3;Cdpri_Csrad] + Average of [C_rad/Cs3;O_Csrad] + Average of [C_rad/Cs3;Cmethyl_Csrad] + Average of +! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [C_rad/Cs3;Cdpri_Csrad] + +! Average of [C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [C_rad/Cs3;O_Csrad] + Average of [C_rad/Cs3;O_Csrad]] + Average of [Average of +! [C_rad/Cs3;Cmethyl_Csrad] + Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + +! Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of +! [C_rad/Cs3;Cdpri_Csrad] + Average of [C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [C_rad/Cs3;Cdpri_Csrad]]] + Average of [Average of [Average of +! [C_rad/Cs3;O_Csrad] + Average of [C_rad/Cs3;O_Csrad]] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + Average of [Average of [Average of +! [C_rad/Cs3;Cmethyl_Csrad] + Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/Cs3;Cmethyl_Csrad]]] + Average of [Average of +! [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + +! Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of +! [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of +! [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]]] + Average of [Average of [C_methyl;Cdpri_Csrad] + Average of +! [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad]] + +! Average of [Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [Average of +! [C_rad/Cs3;Cdpri_Csrad] + Average of [C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [C_rad/Cs3;Cdpri_Csrad]]] + Average of [C_methyl;Cdpri_Csrad + +! Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average of +! [C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [C_methyl;O_Csrad + C_methyl;O_Nrad] + Average of [Average of [C_rad/H2/Cs;O_Csrad] + Average of +! [C_rad/H2/Cd;O_Csrad] + Average of [C_rad/H2/O;O_Csrad] + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad]] + Average of +! [Average of [C_rad/H/NonDeC;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;O_Csrad] + Average of +! [C_rad/Cs3;O_Csrad]] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + +! C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + Average of +! [C_methyl;O_Nrad]] + Average of [Average of [C_methyl;Cmethyl_Csrad + C_methyl;Cmethyl_Nrad] + Average of [Average of [C_rad/H2/Cs;Cmethyl_Csrad] + +! Average of [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + +! C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + +! Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average +! of [Average of [Average of [C_rad/Cs3;Cmethyl_Csrad] + Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/Cs3;Cmethyl_Csrad]]] + +! Average of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of +! [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average +! of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [C_methyl;Cmethyl_Nrad]] + Average of +! [Average of [Average of [C_methyl;C/H2/Nd_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of +! [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + +! C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of +! [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]]] + +! Average of [Average of [C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of +! [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average +! of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of +! [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]]] + +! Average of [Average of [C_methyl;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + +! Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of +! [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + +! C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + +! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + Average of [Average +! of [Average of [C_methyl;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of +! [C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of +! [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + +! C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of +! [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of +! [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of +! [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of +! [Average of [C_methyl;C/H/NdNd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of +! [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average +! of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + +! Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [C_methyl;C/H/NdNd_Csrad + Average of +! [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of +! [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]]] + Average of [Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + +! C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + +! C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + +! C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of +! [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]]]]] + Average of [Average of [Average of [Average of [NH2_rad;O_Orad + NH2_rad;O_Nrad] +! + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of +! [N3s_rad/H/NonDeO;O_Orad]] + Average of [Average of [N3s_rad/H/NonDeN;O_Orad]] + Average of [Average of [N3s_rad/H/NonDeO;O_Orad] + Average of +! [N3s_rad/H/NonDeN;O_Orad] + Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [Average of [Average of +! [N3s_rad/H/NonDeO;O_Orad] + Average of [N3s_rad/H/NonDeN;O_Orad] + Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]] + Average of +! [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]]] + Average of [Average of [NH2_rad;O_Orad + NH2_rad;O_Nrad] + Average of [Average of +! [Average of [N3s_rad/H/NonDeO;O_Orad] + Average of [N3s_rad/H/NonDeN;O_Orad] + Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]] + +! Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [NH2_rad;O_Orad + Average of [Average of +! [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [NH2_rad;O_Nrad]] + Average of [Average of [Average of [Average of +! [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of +! [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]]]] + Average of +! [Average of [Average of [N3d_rad/C;O_Orad]] + Average of [Average of [N3d_rad/C;O_Orad] + Average of [N3d_rad/C;O_Orad]]] + Average of [Average of +! [Average of [NH2_rad;O_Orad + NH2_rad;O_Nrad] + Average of [Average of [Average of [N3s_rad/H/NonDeO;O_Orad] + Average of [N3s_rad/H/NonDeN;O_Orad] + +! Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]] + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + +! Average of [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [NH2_rad;O_Nrad]] + Average of +! [Average of [N3d_rad/C;O_Orad] + Average of [N3d_rad/C;O_Orad]] + Average of [Average of [NH2_rad;O_Orad + Average of [Average of +! [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [N3d_rad/C;O_Orad]] + Average of [Average of [NH2_rad;O_Nrad]]] + Average of +! [Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of +! [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of +! [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + +! NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of +! [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + +! Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]]]]] + Average +! of [Average of [H_rad;O_Csrad + H_rad;O_Nrad] + Average of [H_rad;Cmethyl_Csrad + H_rad;Cmethyl_Orad + H_rad;Cmethyl_Nrad] + Average of [Average of +! [H_rad;C/H2/Nd_Csrad]] + Average of [Average of [H_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + +! H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of [O_pri_rad;Cdpri_Csrad]] + +! Average of [Average of [Cd_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;Cdpri_Csrad]] + Average of [Average of [C_methyl;Cdpri_Csrad] + Average of +! [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad]] + +! Average of [Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [Average of +! [C_rad/Cs3;Cdpri_Csrad] + Average of [C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [C_rad/Cs3;Cdpri_Csrad]]] + Average of [C_methyl;Cdpri_Csrad + +! Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average of +! [C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;Cdpri_Csrad] + Average of [C_methyl;Cdpri_Csrad + +! Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average of +! [C_rad/Cs3;Cdpri_Csrad]]]]] + Average of [Average of [H_rad;O_Csrad + H_rad;O_Nrad] + Average of [Average of [Ct_rad/Ct;O_Csrad from training reaction +! 1] + Average of [Ct_rad/Ct;O_Csrad from training reaction 1]] + Average of [Average of [O_pri_rad;O_Csrad + O_pri_rad;O_Nrad] + Average of [Average of +! [O_rad/NonDeC;O_Csrad] + Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeC;O_Csrad +! + O_rad/NonDeO;O_Csrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeO;O_Nrad]] + Average of [O_pri_rad;O_Csrad + Average of +! [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of [Average of [O_rad/NonDeN;O_Orad]] + Average of [O_pri_rad;O_Nrad + Average of +! [O_rad/NonDeO;O_Nrad]]] + Average of [Average of [Cd_pri_rad;O_Csrad] + Average of [Cd_pri_rad;O_Csrad]] + Average of [Average of [CO_pri_rad;O_Csrad] +! + Average of [CO_pri_rad;O_Csrad]] + Average of [Average of [C_methyl;O_Csrad + C_methyl;O_Nrad] + Average of [Average of [C_rad/H2/Cs;O_Csrad] + +! Average of [C_rad/H2/Cd;O_Csrad] + Average of [C_rad/H2/O;O_Csrad] + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad]] + +! Average of [Average of [C_rad/H/NonDeC;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;O_Csrad] + +! Average of [C_rad/Cs3;O_Csrad]] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + +! C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + Average of +! [C_methyl;O_Nrad]] + Average of [Average of [Average of [NH2_rad;O_Orad + NH2_rad;O_Nrad] + Average of [Average of [Average of +! [N3s_rad/H/NonDeO;O_Orad] + Average of [N3s_rad/H/NonDeN;O_Orad] + Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]] + Average of +! [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + +! N3s_rad/H/NonDeN;O_Orad]]] + Average of [NH2_rad;O_Nrad]] + Average of [Average of [N3d_rad/C;O_Orad] + Average of [N3d_rad/C;O_Orad]] + Average of +! [Average of [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [N3d_rad/C;O_Orad]] + Average +! of [Average of [NH2_rad;O_Nrad]]] + Average of [H_rad;O_Csrad + H_rad;O_Nrad] + Average of [H_rad;O_Csrad + Average of [Ct_rad/Ct;O_Csrad from +! training reaction 1] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of [Cd_pri_rad;O_Csrad] + +! Average of [CO_pri_rad;O_Csrad] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average +! of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + H_rad;O_Csrad] + Average of [Average of [Average of +! [O_rad/NonDeN;O_Orad]] + Average of [Average of [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + +! Average of [N3d_rad/C;O_Orad]]] + Average of [H_rad;O_Nrad + Average of [O_pri_rad;O_Nrad + Average of [O_rad/NonDeO;O_Nrad]] + Average of +! [C_methyl;O_Nrad] + Average of [Average of [NH2_rad;O_Nrad]] + H_rad;O_Nrad]] + Average of [Average of [Average of [Average of [S_rad/NonDeS;S_Csrad] +! + Average of [S_rad/NonDeS;S_Csrad]] + Average of [Average of [S_rad/NonDeS;S_Csrad]]] + Average of [Average of [Average of [S_rad/NonDeS;S_Csrad]]]] +! + Average of [Average of [H_rad;Cmethyl_Csrad + H_rad;Cmethyl_Orad + H_rad;Cmethyl_Nrad] + Average of [Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average +! of [Ct_rad/Ct;Cmethyl_Csrad]] + Average of [Average of [O_pri_rad;Cmethyl_Csrad + O_pri_rad;Cmethyl_Nrad] + Average of [O_pri_rad;Cmethyl_Csrad] + +! Average of [O_pri_rad;Cmethyl_Nrad]] + Average of [Average of [Average of [S_rad/NonDeC;Cmethyl_Srad] + Average of [S_rad/NonDeC;Cmethyl_Srad]] + +! Average of [Average of [S_rad/NonDeC;Cmethyl_Srad]]] + Average of [Average of [Cd_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad]] + +! Average of [Average of [C_methyl;Cmethyl_Csrad + C_methyl;Cmethyl_Nrad] + Average of [Average of [C_rad/H2/Cs;Cmethyl_Csrad] + Average of +! [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + +! C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + +! Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average +! of [Average of [Average of [C_rad/Cs3;Cmethyl_Csrad] + Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/Cs3;Cmethyl_Csrad]]] + +! Average of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of +! [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average +! of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [C_methyl;Cmethyl_Nrad]] + Average of +! [H_rad;Cmethyl_Csrad + H_rad;Cmethyl_Orad + H_rad;Cmethyl_Nrad] + Average of [H_rad;Cmethyl_Csrad + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of +! [O_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad] + Average of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + +! C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + +! Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of +! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + H_rad;Cmethyl_Csrad + Average of [Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of +! [H_rad;Cmethyl_Orad + H_rad;Cmethyl_Orad] + Average of [Average of [Average of [S_rad/NonDeC;Cmethyl_Srad]]] + Average of [H_rad;Cmethyl_Nrad + +! Average of [O_pri_rad;Cmethyl_Nrad] + Average of [C_methyl;Cmethyl_Nrad] + H_rad;Cmethyl_Nrad]] + Average of [Average of [Average of +! [H_rad;C/H2/Nd_Csrad]] + Average of [Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of +! [Ct_rad/Ct;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad] + +! Average of [O_pri_rad;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of +! [Average of [S_rad/OneDe;C/H2/Nd_Csrad]] + Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of +! [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of +! [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]]] + Average of [Average of [Average of +! [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [Cd_pri_rad;C/H2/Nd_Csrad]]] + Average of [Average of +! [Average of [C_methyl;C/H2/Nd_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of +! [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + +! C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of +! [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]]] + +! Average of [Average of [C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of +! [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average +! of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of +! [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]]] + +! Average of [Average of [C_methyl;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + +! Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of +! [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + +! C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + +! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + Average of [Average +! of [H_rad;C/H2/Nd_Csrad]] + Average of [Average of [H_rad;C/H2/Nd_Csrad] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of +! [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of +! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of +! [Average of [C_methyl;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of +! [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of +! [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + +! C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + +! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of +! [H_rad;C/H2/Nd_Csrad] + Average of [H_rad;C/H2/Nd_Csrad + Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of +! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of +! [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [C_methyl;C/H2/Nd_Csrad + Average of +! [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + H_rad;C/H2/Nd_Csrad + Average of [Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]]] +! + Average of [Average of [Average of [H_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Ct_rad/Ct;C/H/NdNd_Csrad]] + Average of [Average of +! [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [Ct_rad/Ct;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [O_pri_rad;C/H/NdNd_Csrad]] + Average of +! [Average of [O_pri_rad;C/H/NdNd_Csrad] + Average of [O_pri_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of +! [S_rad/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average +! of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]] + Average of [Average of [Average of +! [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + +! Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad]] +! + Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [Cd_pri_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Average of +! [C_methyl;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cd;C/H/NdNd_Csrad]] + +! Average of [Average of [C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + +! Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]]] + Average +! of [Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of +! [C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of +! [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of +! [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [C_methyl;C/H/NdNd_Csrad] + Average of +! [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of +! [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + +! Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + +! Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + +! C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of +! [C_rad/Cs3;C/H/NdNd_Csrad]]]]] + Average of [Average of [H_rad;C/H/NdNd_Csrad]] + Average of [Average of [H_rad;C/H/NdNd_Csrad] + Average of [Average +! of [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [Ct_rad/Ct;C/H/NdNd_Csrad]] + Average of [Average of [O_pri_rad;C/H/NdNd_Csrad] + Average of +! [O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of +! [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]] + +! Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [Cd_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [C_methyl;C/H/NdNd_Csrad] + +! Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of +! [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + +! Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + +! Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + +! C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of +! [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [H_rad;C/H/NdNd_Csrad] + Average of [H_rad;C/H/NdNd_Csrad + Average of [Ct_rad/Ct;C/H/NdNd_Csrad] + Average +! of [O_pri_rad;C/H/NdNd_Csrad] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + Average of +! [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + +! C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + +! H_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + +! H_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + +! O_pri_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of +! [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [Average +! of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of +! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + +! Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + +! O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of +! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of +! [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + +! Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]]] + Average of [Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + +! C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + +! C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + +! C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of +! [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad +! + NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of +! [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]]] + Average of [Average of +! [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + +! Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + +! NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + +! Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]]]] + Average of [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + +! H_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]] + +! Average of [Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]] + Average of [Average +! of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of +! [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of +! [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] +! + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of +! [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + +! C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + +! Average of [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + +! NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of +! [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + +! Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]]] + Average of +! [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of +! [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad] + Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + +! O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of +! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of +! [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + +! Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + +! C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of +! [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + +! Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of +! [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad] + Average of [Average of +! [H_rad;N3s/H2_s_Cssrad] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [Average of +! [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of [H_rad;N3s/H2_s_Cssrad] + Average of [H_rad;N3s/H2_s_Cssrad + Average +! of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Cssrad]] + Average of [H_rad;N3s/H2_s_Orad + Average of +! [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of [Average of +! [NH2_rad;N3s/H2_s_Orad]] + H_rad;N3s/H2_s_Orad] + Average of [H_rad;N3s/H2_s_Nrad + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of +! [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [C_methyl;N3s/H2_s_Nrad] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]] + H_rad;N3s/H2_s_Nrad]]]]] + +! Average of [Average of [Average of [O2b;Cdpri_Csrad] + Average of [O2b;Cdpri_Csrad]] + Average of [Average of [Average of [O_pri_rad;Cdpri_Csrad] + +! Average of [O_pri_rad;Cdpri_Csrad]] + Average of [Average of [Cd_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;Cdpri_Csrad]] + Average of [Average of +! [C_methyl;Cdpri_Csrad] + Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cs;Cdpri_Csrad +! + C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of +! [Average of [C_rad/Cs3;Cdpri_Csrad] + Average of [C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [C_rad/Cs3;Cdpri_Csrad]]] + Average of +! [C_methyl;Cdpri_Csrad + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average +! of [C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;Cdpri_Csrad] + Average of +! [C_methyl;Cdpri_Csrad + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average +! of [C_rad/Cs3;Cdpri_Csrad]]]]] + Y_rad_birad_trirad_quadrad;Cdpri_Csrad] + Average of [Average of [Average of [O2b;O_Csrad] + Average of +! [O2b;O_Csrad]] + Average of [Average of [O_atom_triplet;O_Csrad + O_atom_triplet;O_Nrad] + Average of [CH2_triplet;O_Csrad] + Average of +! [O_atom_triplet;O_Csrad + CH2_triplet;O_Csrad] + Average of [O_atom_triplet;O_Nrad]] + Average of [Average of [H_rad;O_Csrad + H_rad;O_Nrad] + Average +! of [Average of [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [Ct_rad/Ct;O_Csrad from training reaction 1]] + Average of [Average of +! [O_pri_rad;O_Csrad + O_pri_rad;O_Nrad] + Average of [Average of [O_rad/NonDeC;O_Csrad] + Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + +! Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad] + Average of [O_rad/NonDeN;O_Orad] + Average of +! [O_rad/NonDeO;O_Nrad]] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of [Average of +! [O_rad/NonDeN;O_Orad]] + Average of [O_pri_rad;O_Nrad + Average of [O_rad/NonDeO;O_Nrad]]] + Average of [Average of [Cd_pri_rad;O_Csrad] + Average of +! [Cd_pri_rad;O_Csrad]] + Average of [Average of [CO_pri_rad;O_Csrad] + Average of [CO_pri_rad;O_Csrad]] + Average of [Average of [C_methyl;O_Csrad + +! C_methyl;O_Nrad] + Average of [Average of [C_rad/H2/Cs;O_Csrad] + Average of [C_rad/H2/Cd;O_Csrad] + Average of [C_rad/H2/O;O_Csrad] + Average of +! [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad]] + Average of [Average of [C_rad/H/NonDeC;O_Csrad] + Average of +! [C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;O_Csrad] + Average of [C_rad/Cs3;O_Csrad]] + Average of [Average of +! [C_rad/Cs3;O_Csrad]]] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average of +! [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + Average of [C_methyl;O_Nrad]] + Average of [Average of [Average of +! [NH2_rad;O_Orad + NH2_rad;O_Nrad] + Average of [Average of [Average of [N3s_rad/H/NonDeO;O_Orad] + Average of [N3s_rad/H/NonDeN;O_Orad] + Average of +! [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]] + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of +! [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [NH2_rad;O_Nrad]] + Average of [Average of +! [N3d_rad/C;O_Orad] + Average of [N3d_rad/C;O_Orad]] + Average of [Average of [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + +! N3s_rad/H/NonDeN;O_Orad]]] + Average of [N3d_rad/C;O_Orad]] + Average of [Average of [NH2_rad;O_Nrad]]] + Average of [H_rad;O_Csrad + H_rad;O_Nrad] + +! Average of [H_rad;O_Csrad + Average of [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad +! + O_rad/NonDeO;O_Csrad]] + Average of [Cd_pri_rad;O_Csrad] + Average of [CO_pri_rad;O_Csrad] + Average of [C_methyl;O_Csrad + Average of +! [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] +! + H_rad;O_Csrad] + Average of [Average of [Average of [O_rad/NonDeN;O_Orad]] + Average of [Average of [NH2_rad;O_Orad + Average of [Average of +! [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [N3d_rad/C;O_Orad]]] + Average of [H_rad;O_Nrad + Average of [O_pri_rad;O_Nrad + +! Average of [O_rad/NonDeO;O_Nrad]] + Average of [C_methyl;O_Nrad] + Average of [Average of [NH2_rad;O_Nrad]] + H_rad;O_Nrad]] + Average of [Average of +! [O2b;O_Csrad] + Average of [O_atom_triplet;O_Csrad + CH2_triplet;O_Csrad] + Average of [H_rad;O_Csrad + Average of [Ct_rad/Ct;O_Csrad from training +! reaction 1] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of [Cd_pri_rad;O_Csrad] + Average of +! [CO_pri_rad;O_Csrad] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average of +! [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + H_rad;O_Csrad]] + Average of [Average of [Average of [Average of +! [O_rad/NonDeN;O_Orad]] + Average of [Average of [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + +! Average of [N3d_rad/C;O_Orad]]]] + Average of [Average of [O_atom_triplet;O_Nrad] + Average of [H_rad;O_Nrad + Average of [O_pri_rad;O_Nrad + Average +! of [O_rad/NonDeO;O_Nrad]] + Average of [C_methyl;O_Nrad] + Average of [Average of [NH2_rad;O_Nrad]] + H_rad;O_Nrad]]] + Average of [Average of +! [Average of [Average of [Average of [S_rad/NonDeS;S_Csrad] + Average of [S_rad/NonDeS;S_Csrad]] + Average of [Average of [S_rad/NonDeS;S_Csrad]]] + +! Average of [Average of [Average of [S_rad/NonDeS;S_Csrad]]]] + Average of [Average of [Average of [Average of [S_rad/NonDeS;S_Csrad]]]]] + Average of +! [Average of [Average of [O2b;Cmethyl_Csrad] + Average of [O2b;Cmethyl_Csrad + Average of [O2b;Cmethyl_Csrad/H/Cd]]] + Average of [Average of +! [O_atom_triplet;Cmethyl_Nrad] + Average of [CH2_triplet;Cmethyl_Csrad] + Average of [CH2_triplet;Cmethyl_Csrad] + Average of +! [O_atom_triplet;Cmethyl_Nrad]] + Average of [Average of [H_rad;Cmethyl_Csrad + H_rad;Cmethyl_Orad + H_rad;Cmethyl_Nrad] + Average of [Average of +! [Ct_rad/Ct;Cmethyl_Csrad] + Average of [Ct_rad/Ct;Cmethyl_Csrad]] + Average of [Average of [O_pri_rad;Cmethyl_Csrad + O_pri_rad;Cmethyl_Nrad] + +! Average of [O_pri_rad;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Nrad]] + Average of [Average of [Average of [S_rad/NonDeC;Cmethyl_Srad] + Average +! of [S_rad/NonDeC;Cmethyl_Srad]] + Average of [Average of [S_rad/NonDeC;Cmethyl_Srad]]] + Average of [Average of [Cd_pri_rad;Cmethyl_Csrad] + Average +! of [Cd_pri_rad;Cmethyl_Csrad]] + Average of [Average of [C_methyl;Cmethyl_Csrad + C_methyl;Cmethyl_Nrad] + Average of [Average of +! [C_rad/H2/Cs;Cmethyl_Csrad] + Average of [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad + +! C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of +! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of +! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [Average of [C_rad/Cs3;Cmethyl_Csrad] + Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average +! of [Average of [C_rad/Cs3;Cmethyl_Csrad]]] + Average of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + +! C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of +! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] +! + Average of [C_methyl;Cmethyl_Nrad]] + Average of [H_rad;Cmethyl_Csrad + H_rad;Cmethyl_Orad + H_rad;Cmethyl_Nrad] + Average of [H_rad;Cmethyl_Csrad + +! Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad] + Average of +! [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of +! [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average +! of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + H_rad;Cmethyl_Csrad + Average of [Average of [Average of +! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [H_rad;Cmethyl_Orad + H_rad;Cmethyl_Orad] + Average of [Average of [Average of +! [S_rad/NonDeC;Cmethyl_Srad]]] + Average of [H_rad;Cmethyl_Nrad + Average of [O_pri_rad;Cmethyl_Nrad] + Average of [C_methyl;Cmethyl_Nrad] + +! H_rad;Cmethyl_Nrad]] + Average of [Average of [O2b;Cmethyl_Csrad + Average of [O2b;Cmethyl_Csrad/H/Cd]] + Average of [CH2_triplet;Cmethyl_Csrad] + +! Average of [H_rad;Cmethyl_Csrad + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad] +! + Average of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of +! [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average +! of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + H_rad;Cmethyl_Csrad + Average of [Average of [Average of +! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [O2b;Cmethyl_Csrad/H/Cd] + Average of [Average of [Average of +! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]]] + Average of [Average of [H_rad;Cmethyl_Orad + H_rad;Cmethyl_Orad]] + Average of [Average of [Average of +! [Average of [S_rad/NonDeC;Cmethyl_Srad]]]] + Average of [Average of [O_atom_triplet;Cmethyl_Nrad] + Average of [H_rad;Cmethyl_Nrad + Average of +! [O_pri_rad;Cmethyl_Nrad] + Average of [C_methyl;Cmethyl_Nrad] + H_rad;Cmethyl_Nrad]]] + Average of [Average of [Average of [O2b;C/H2/Nd_Rrad + +! O2b;C/H2/De_Rrad] + Average of [O2b;C/H2/Nd_Rrad + Average of [O2b;C/H2/Nd_Csrad]] + Average of [O2b;C/H2/De_Rrad + Average of [O2b;C/H2/De_Csrad]]] + +! Average of [Average of [Average of [CH2_triplet;C/H2/Nd_Csrad]] + Average of [Average of [CH2_triplet;C/H2/Nd_Csrad] + Average of +! [CH2_triplet;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [H_rad;C/H2/Nd_Csrad]] + Average of [Average of [Average of +! [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of [Ct_rad/Ct;C/H2/Nd_Csrad]]] + Average of [Average of +! [Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad]]] + Average of +! [Average of [Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [S_rad/OneDe;C/H2/Nd_Csrad]] + Average of +! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of +! [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + +! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + +! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]]] + Average of +! [Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [Cd_pri_rad;C/H2/Nd_Csrad]]] + +! Average of [Average of [Average of [C_methyl;C/H2/Nd_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average +! of [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of +! [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + +! C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of +! [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]]] + +! Average of [Average of [C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of +! [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average +! of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of +! [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]]] + +! Average of [Average of [C_methyl;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + +! Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of +! [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + +! C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + +! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + Average of [Average +! of [H_rad;C/H2/Nd_Csrad]] + Average of [Average of [H_rad;C/H2/Nd_Csrad] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of +! [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of +! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of +! [Average of [C_methyl;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of +! [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of +! [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + +! C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + +! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of +! [H_rad;C/H2/Nd_Csrad] + Average of [H_rad;C/H2/Nd_Csrad + Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of +! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of +! [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [C_methyl;C/H2/Nd_Csrad + Average of +! [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + H_rad;C/H2/Nd_Csrad + Average of [Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]]] +! + Average of [Average of [O2b;C/H2/Nd_Rrad + Average of [O2b;C/H2/Nd_Csrad]] + Average of [Average of [CH2_triplet;C/H2/Nd_Csrad] + Average of +! [CH2_triplet;C/H2/Nd_Csrad]] + Average of [Average of [H_rad;C/H2/Nd_Csrad] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of +! [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of +! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of +! [Average of [C_methyl;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of +! [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of +! [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + +! C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of +! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + +! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of +! [H_rad;C/H2/Nd_Csrad] + Average of [H_rad;C/H2/Nd_Csrad + Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of +! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of +! [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [C_methyl;C/H2/Nd_Csrad + Average of +! [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of +! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + H_rad;C/H2/Nd_Csrad + Average of [Average of [Average of +! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + +! Average of [Average of [O2b;C/H2/Nd_Csrad] + Average of [CH2_triplet;C/H2/Nd_Csrad] + Average of [H_rad;C/H2/Nd_Csrad + Average of +! [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + +! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of +! [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + +! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/Cs3;C/H2/Nd_Csrad]]] + H_rad;C/H2/Nd_Csrad + Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of +! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]]] + Average of [Average of [Average of [Average of [Average of +! [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]]] + Average of [Average of [O2b;C/H2/De_Rrad + Average of [O2b;C/H2/De_Csrad]] + Average +! of [Average of [O2b;C/H2/De_Csrad]]]] + Average of [Average of [Average of [O2b;C/H/NdNd_Rrad + O2b;C/H/NdDe_Rrad + O2b;C/H/DeDe_Rrad] + Average of +! [O2b;C/H/NdNd_Rrad + Average of [O2b;C/H/NdNd_Csrad]] + Average of [O2b;C/H/NdDe_Rrad] + Average of [O2b;C/H/DeDe_Rrad]] + Average of [Average of +! [Average of [H_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Ct_rad/Ct;C/H/NdNd_Csrad]] + Average of [Average of +! [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [Ct_rad/Ct;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [O_pri_rad;C/H/NdNd_Csrad]] + Average of +! [Average of [O_pri_rad;C/H/NdNd_Csrad] + Average of [O_pri_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of +! [S_rad/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average +! of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]] + Average of [Average of [Average of +! [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + +! Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad]] +! + Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [Cd_pri_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Average of +! [C_methyl;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cd;C/H/NdNd_Csrad]] + +! Average of [Average of [C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + +! Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]]] + Average +! of [Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of +! [C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of +! [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of +! [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [C_methyl;C/H/NdNd_Csrad] + Average of +! [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of +! [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + +! Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + +! Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + +! C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of +! [C_rad/Cs3;C/H/NdNd_Csrad]]]]] + Average of [Average of [H_rad;C/H/NdNd_Csrad]] + Average of [Average of [H_rad;C/H/NdNd_Csrad] + Average of [Average +! of [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [Ct_rad/Ct;C/H/NdNd_Csrad]] + Average of [Average of [O_pri_rad;C/H/NdNd_Csrad] + Average of +! [O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of +! [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]] + +! Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [Cd_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [C_methyl;C/H/NdNd_Csrad] + +! Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of +! [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + +! Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + +! Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + +! C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of +! [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [H_rad;C/H/NdNd_Csrad] + Average of [H_rad;C/H/NdNd_Csrad + Average of [Ct_rad/Ct;C/H/NdNd_Csrad] + Average +! of [O_pri_rad;C/H/NdNd_Csrad] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + Average of +! [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + +! C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + +! H_rad;C/H/NdNd_Csrad]]] + Average of [Average of [O2b;C/H/NdNd_Rrad + Average of [O2b;C/H/NdNd_Csrad]] + Average of [Average of [H_rad;C/H/NdNd_Csrad] +! + Average of [Average of [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [Ct_rad/Ct;C/H/NdNd_Csrad]] + Average of [Average of [O_pri_rad;C/H/NdNd_Csrad] + +! Average of [O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + +! Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + +! S_rad/OneDe;C/H/NdNd_Csrad]]] + Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [Cd_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of +! [C_methyl;C/H/NdNd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of +! [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average +! of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + +! Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [C_methyl;C/H/NdNd_Csrad + Average of +! [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of +! [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [H_rad;C/H/NdNd_Csrad] + Average of [H_rad;C/H/NdNd_Csrad + Average of +! [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [O_pri_rad;C/H/NdNd_Csrad] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + +! S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + +! C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of +! [C_rad/Cs3;C/H/NdNd_Csrad]]] + H_rad;C/H/NdNd_Csrad]] + Average of [Average of [O2b;C/H/NdNd_Csrad] + Average of [H_rad;C/H/NdNd_Csrad + Average of +! [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [O_pri_rad;C/H/NdNd_Csrad] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + +! S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + +! C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of +! [C_rad/Cs3;C/H/NdNd_Csrad]]] + H_rad;C/H/NdNd_Csrad]]] + Average of [Average of [O2b;C/H/NdDe_Rrad]] + Average of [Average of [O2b;C/H/DeDe_Rrad]]] + +! Average of [Average of [Average of [Average of [Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + +! O_atom_triplet;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + +! O_atom_triplet;N3s/H2_s_Nrad]] + Average of [Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + +! O_atom_triplet;N3s/H2_s_Nrad] + Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + Average of [O_atom_triplet;N3s/H2_s_Cssrad]] + Average of +! [O_atom_triplet;N3s/H2_s_Orad] + Average of [O_atom_triplet;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [Average of +! [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [Average of +! [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of +! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of +! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] +! + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] +! + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of +! [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + +! Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of +! [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of +! [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of +! [O_rad/NonDeO;N3s/H2_s_Nrad]]]]] + Average of [Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + +! C_methyl;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + +! C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average +! of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of +! [C_methyl;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]]] + Average +! of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + +! Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + +! NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of +! [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + +! Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]]]] + Average +! of [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of +! [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [Average of +! [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of +! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + +! O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of +! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of +! [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + +! Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + +! C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average +! of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of +! [C_methyl;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of +! [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of +! [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of +! [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] +! + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + +! H_rad;N3s/H2_s_Nrad] + Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average +! of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of +! [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of +! [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] +! + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average of [Average of +! [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]] + +! Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of +! [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of +! [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad] + Average of [Average of [H_rad;N3s/H2_s_Cssrad] + Average of [Average of +! [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of +! [C_methyl;N3s/H2_s_Cssrad]] + Average of [H_rad;N3s/H2_s_Cssrad] + Average of [H_rad;N3s/H2_s_Cssrad + Average of [O_pri_rad;N3s/H2_s_Cssrad] + +! Average of [C_methyl;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Cssrad]] + Average of [H_rad;N3s/H2_s_Orad + Average of [O_pri_rad;N3s/H2_s_Orad + Average of +! [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + H_rad;N3s/H2_s_Orad] + Average +! of [H_rad;N3s/H2_s_Nrad + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [C_methyl;N3s/H2_s_Nrad] + +! Average of [Average of [NH2_rad;N3s/H2_s_Nrad]] + H_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [Average of +! [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad]] + Average of [Average of [Average of +! [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad] + Average of [Average of +! [O_atom_triplet;N3s/H2_s_Cssrad] + Average of [O_atom_triplet;N3s/H2_s_Cssrad]] + Average of [O_atom_triplet;N3s/H2_s_Orad] + Average of +! [O_atom_triplet;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + +! H_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + +! O_pri_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of +! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + +! Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of +! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + +! Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of +! [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of +! [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of +! [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of +! [C_methyl;N3s/H2_s_Cssrad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]]] + Average of [Average of [Average of +! [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of +! [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + +! Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of +! [NH2_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]] + Average of +! [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad] + Average of [Average of [Average of +! [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of +! [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] +! + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + +! C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + +! Average of [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + +! NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + +! Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad] + +! Average of [Average of [H_rad;N3s/H2_s_Cssrad] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + +! Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of [H_rad;N3s/H2_s_Cssrad] + Average of +! [H_rad;N3s/H2_s_Cssrad + Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Cssrad]] + Average of +! [H_rad;N3s/H2_s_Orad + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average +! of [Average of [NH2_rad;N3s/H2_s_Orad]] + H_rad;N3s/H2_s_Orad] + Average of [H_rad;N3s/H2_s_Nrad + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of +! [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [C_methyl;N3s/H2_s_Nrad] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]] + H_rad;N3s/H2_s_Nrad]]] + +! Average of [Average of [Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad] + +! Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + Average of [O_atom_triplet;N3s/H2_s_Cssrad]] + Average of [O_atom_triplet;N3s/H2_s_Orad] + +! Average of [O_atom_triplet;N3s/H2_s_Nrad]] + Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad] + +! Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of +! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + +! Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of +! [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of +! [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of +! [C_methyl;N3s/H2_s_Cssrad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of +! [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of +! [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + +! H_rad;N3s/H2_s_Nrad] + Average of [Average of [H_rad;N3s/H2_s_Cssrad] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of +! [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of +! [H_rad;N3s/H2_s_Cssrad] + Average of [H_rad;N3s/H2_s_Cssrad + Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad] + +! H_rad;N3s/H2_s_Cssrad]] + Average of [H_rad;N3s/H2_s_Orad + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average +! of [C_methyl;N3s/H2_s_Orad] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + H_rad;N3s/H2_s_Orad] + Average of [H_rad;N3s/H2_s_Nrad + Average of +! [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [C_methyl;N3s/H2_s_Nrad] + Average of [Average of +! [NH2_rad;N3s/H2_s_Nrad]] + H_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + Average of +! [O_atom_triplet;N3s/H2_s_Cssrad]] + Average of [Average of [H_rad;N3s/H2_s_Cssrad] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of +! [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of +! [H_rad;N3s/H2_s_Cssrad] + Average of [H_rad;N3s/H2_s_Cssrad + Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad] + +! H_rad;N3s/H2_s_Cssrad]] + Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + Average of [H_rad;N3s/H2_s_Cssrad + Average of +! [O_pri_rad;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Cssrad]]] + Average of [Average of [O_atom_triplet;N3s/H2_s_Orad] +! + Average of [H_rad;N3s/H2_s_Orad + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of +! [C_methyl;N3s/H2_s_Orad] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + H_rad;N3s/H2_s_Orad]] + Average of [Average of +! [O_atom_triplet;N3s/H2_s_Nrad] + Average of [H_rad;N3s/H2_s_Nrad + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + +! Average of [C_methyl;N3s/H2_s_Nrad] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]] + H_rad;N3s/H2_s_Nrad]]]]]] +! Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rrad] for rate rule [C_triplet;COpri_Csrad] ! Multiplied by reaction path degeneracy 2 +C(29)+CH2CHO(31)=CH2CO(25)+CH(9) 5.438e+10 0.551 1.748 + +! Reaction index: Chemkin #268; RMG #602 +! Template reaction: H_Abstraction +! Flux pairs: CH2(S)(13), CH(9); HCCO(23), CH2CO(25); +! Average of [Average of [H2;Cd_Cdd_rad/H + Average of [Cd_pri;Cd_Cdd_rad/H + Average of [Cd/H/NonDeC;Cd_Cdd_rad/H + Cd/H/NonDeS;Cd_Cdd_rad/H + Average +! of [Cd/H/Ct;Cd_Cdd_rad/H + Cd/H/Cd;Cd_Cdd_rad/H + Cd/H/CS;Cd_Cdd_rad/H]] + Average of [Cd_Cdd/H2;Cd_Cdd_rad/H]] + Cb_H;Cd_Cdd_rad/H + Average of +! [CS_pri;Cd_Cdd_rad/H + Average of [CS/H/NonDeC;Cd_Cdd_rad/H + CS/H/NonDeS;Cd_Cdd_rad/H + Average of [CS/H/Ct;Cd_Cdd_rad/H + CS/H/Cd;Cd_Cdd_rad/H]]] + +! Average of [C_methane;Cd_Cdd_rad/H + Average of [C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of [C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H +! + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H]] + Average of [C/H2/NonDeC;Cd_Cdd_rad/H + Average of [C/H2/CsS;Cd_Cdd_rad/H] + Average of [Average of +! [C/H2/CtCs;Cd_Cdd_rad/H + C/H2/CbCs;Cd_Cdd_rad/H + C/H2/CdCs;Cd_Cdd_rad/H + C/H2/CSCs;Cd_Cdd_rad/H] + Average of [C/H2/CbS;Cd_Cdd_rad/H + +! C/H2/CtS;Cd_Cdd_rad/H + C/H2/CdS;Cd_Cdd_rad/H + C/H2/CSS;Cd_Cdd_rad/H]] + Average of [C/H2/CtCt;Cd_Cdd_rad/H + C/H2/CdCd;Cd_Cdd_rad/H]] + Average of +! [Average of [C/H/Cs3;Cd_Cdd_rad/H + Average of [C/H/Cs2S;Cd_Cdd_rad/H]] + Average of [Average of [C/H/Cs2Ct;Cd_Cdd_rad/H + C/H/Cs2Cb;Cd_Cdd_rad/H + +! C/H/Cs2Cd;Cd_Cdd_rad/H + C/H/Cs2CS;Cd_Cdd_rad/H] + Average of [C/H/CbCsS;Cd_Cdd_rad/H + C/H/CtCsS;Cd_Cdd_rad/H + C/H/CSCsS;Cd_Cdd_rad/H]] + Average of +! [Average of [C/H/CtCt;Cd_Cdd_rad/H + C/H/CdCd;Cd_Cdd_rad/H]]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cdd_rad/H] for rate rule [CH2_singlet_H;Cd_Cdd_rad/H] +! Multiplied by reaction path degeneracy 4 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -42.26 kJ/mol, dGrxn(298 K) = -43.78 kJ/mol +HCCO(23)+CH2(S)(13)=CH2CO(25)+CH(9) 8.062e-02 4.340 16.331 + +! Reaction index: Chemkin #269; RMG #603 +! Template reaction: Disproportionation +! Flux pairs: C(29), CH(9); C2H5(27), C2H4(26); +! Average of [Average of [O2b;Cmethyl_Csrad + Average of [O2b;Cmethyl_Csrad/H/Cd]] + Average of [CH2_triplet;Cmethyl_Csrad] + Average of +! [H_rad;Cmethyl_Csrad + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad] + Average +! of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of +! [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average +! of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + H_rad;Cmethyl_Csrad + Average of [Average of [Average of +! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [O2b;Cmethyl_Csrad/H/Cd] + Average of [Average of [Average of +! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]]] +! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [C_triplet;Cmethyl_Csrad] +! Multiplied by reaction path degeneracy 6 +C2H5(27)+C(29)=C2H4(26)+CH(9) 3.068e+13 -0.041 7.498 + +! Reaction index: Chemkin #270; RMG #604 +! Template reaction: H_Abstraction +! Flux pairs: CH2(S)(13), CH(9); C2H3(24), C2H4(26); +! Average of [Average of [Average of [Average of [C/H3/Cs;Cd_Cd\H2_pri_rad] + Average of [Average of [C/H2/CsO;Cd_Cd\H2_pri_rad]] + Average of [Average +! of [Average of [C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad]]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H2_pri_rad] for rate rule [CH2_singlet_H;Cd_Cd\H2_pri_rad] +! Multiplied by reaction path degeneracy 4 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -44.30 kJ/mol, dGrxn(298 K) = -37.21 kJ/mol -CH2(11)+HCCO(23)=CH(9)+CH2CO(25) 4.031e-02 4.340 16.331 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -42.26 kJ/mol, dGrxn(298 K) = -42.06 kJ/mol +C2H3(24)+CH2(S)(13)=C2H4(26)+CH(9) 1.180e-01 3.927 1.663 + +! Reaction index: Chemkin #271; RMG #605 +! Template reaction: Disproportionation +! Flux pairs: CH(9), CH2(S)(13); C2H5(27), C2H4(26); +! Average of [Average of [O2b;Cmethyl_Csrad + Average of [O2b;Cmethyl_Csrad/H/Cd]] + Average of [CH2_triplet;Cmethyl_Csrad] + Average of +! [H_rad;Cmethyl_Csrad + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad] + Average +! of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of +! [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average +! of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + H_rad;Cmethyl_Csrad + Average of [Average of [Average of +! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [O2b;Cmethyl_Csrad/H/Cd] + Average of [Average of [Average of +! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]]] +! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [CH_doublet;Cmethyl_Csrad] +! Multiplied by reaction path degeneracy 6 +C2H5(27)+CH(9)=C2H4(26)+CH2(S)(13) 3.068e+13 -0.041 7.498 -! Reaction index: Chemkin #250; RMG #539 +! Reaction index: Chemkin #272; RMG #606 ! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH(9); C2H3(24), C2H4(26); -! Average of (Average of (Average of (Average of (C/H3/Cs;Cd_Cd\H2_pri_rad) + Average of (Average of (C/H2/CsO;Cd_Cd\H2_pri_rad)) + Average of (Average -! of (Average of (C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad)))))) -! Estimated using template (X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H2_pri_rad) for rate rule (CH2_triplet_H;Cd_Cd\H2_pri_rad) +! Flux pairs: CH(9), C(29); C2H5(27), ethane(1); +! Average of [Average of [Average of [Average of [Average of [Average of [C/H2/Cs\Cs2/O;C_rad/H2/Cs\H3]]] + Average of [Average of [Average of +! [C/H/Cs2/Cs\O;C_rad/H2/Cs\H3]]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/Cs\H3] for rate rule [C_doublet_H;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -44.30 kJ/mol, dGrxn(298 K) = -35.49 kJ/mol -CH2(11)+C2H3(24)=CH(9)+C2H4(26) 5.902e-02 3.927 1.663 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -122.17 kJ/mol, dGrxn(298 K) = -99.22 kJ/mol +C2H5(27)+CH(9)=ethane(1)+C(29) 1.548e-05 4.920 4.690 -! Reaction index: Chemkin #251; RMG #540 +! Reaction index: Chemkin #273; RMG #610 +! Template reaction: H_Abstraction +! Flux pairs: CH(9), CH2(S)(13); HCCOH(30), HCCO(23); +! Average of [Average of [O/H/OneDeC;O_atom_triplet] + Average of [O/H/OneDeC;H_rad + Average of [O/H/OneDeC;O_pri_rad] + Average of +! [O/H/OneDeC;C_methyl] + Average of [Average of [O/H/OneDeC;NH2_rad]]]] +! Estimated using template [O/H/OneDeC;Y_rad_birad_trirad_quadrad] for rate rule [O/H/OneDeC;CH_doublet] +! Multiplied by reaction path degeneracy 2 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -90.67 kJ/mol, dGrxn(298 K) = -85.88 kJ/mol +HCCOH(30)+CH(9)=HCCO(23)+CH2(S)(13) 5.110e+07 1.664 4.145 + +! Reaction index: Chemkin #274; RMG #611 ! Template reaction: Disproportionation -! Flux pairs: CH(9), CH2(11); C2H5(27), C2H4(26); -! Average of (Average of (O2b;Cmethyl_Csrad + Average of (O2b;Cmethyl_Csrad/H/Cd)) + Average of (CH2_triplet;Cmethyl_Csrad) + Average of (Average of -! (Ct_rad/Ct;Cmethyl_Csrad) + Average of (O_pri_rad;Cmethyl_Csrad) + Average of (Cd_pri_rad;Cmethyl_Csrad) + Average of (C_methyl;Cmethyl_Csrad + -! Average of (C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad) + Average of (C_rad/H/NonDeC;Cmethyl_Csrad + Average of -! (C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd) + Average of (C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd)) + Average of (Average of (C_rad/Cs3;Cmethyl_Csrad)) + Average of -! (Average of (C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd))) + H_rad;Cmethyl_Csrad + Average of (Average of (Average of (C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd)))) + -! Average of (Average of (O2b;Cmethyl_Csrad/H/Cd) + Average of (Average of (Average of (C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd))))) -! Estimated using template (Y_rad_birad_trirad_quadrad;Cmethyl_Csrad) for rate rule (CH_quartet;Cmethyl_Csrad) -! Multiplied by reaction path degeneracy 3 -CH(9)+C2H5(27)=CH2(11)+C2H4(26) 1.558e+13 -0.048 7.498 - -! Reaction index: Chemkin #252; RMG #542 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), CH2(11); HCCOH(30), HCCO(23); -! Average of (Average of (O/H/OneDeC;O_atom_triplet) + Average of (O/H/OneDeC;H_rad + Average of (O/H/OneDeC;O_pri_rad) + Average of -! (O/H/OneDeC;C_methyl) + Average of (Average of (O/H/OneDeC;NH2_rad)))) -! Estimated using template (O/H/OneDeC;Y_rad_birad_trirad_quadrad) for rate rule (O/H/OneDeC;CH_quartet) -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -88.62 kJ/mol, dGrxn(298 K) = -92.46 kJ/mol -CH(9)+HCCOH(30)=CH2(11)+HCCO(23) 2.555e+07 1.664 4.145 - -! Reaction index: Chemkin #253; RMG #543 -! Template reaction: Disproportionation -! Flux pairs: CH(9), CH2(11); CH2CHO(31), CH2CO(25); -! Average of (Average of (Average of (O2b;Cdpri_Csrad) + Average of (O2b;Cdpri_Csrad)) + Average of (Average of (Average of (O_pri_rad;Cdpri_Csrad) + -! Average of (O_pri_rad;Cdpri_Csrad)) + Average of (Average of (Cd_pri_rad;Cdpri_Csrad) + Average of (Cd_pri_rad;Cdpri_Csrad)) + Average of (Average of -! (C_methyl;Cdpri_Csrad) + Average of (Average of (C_rad/H2/Cs;Cdpri_Csrad) + Average of (C_rad/H2/Cd;Cdpri_Csrad) + Average of (C_rad/H2/Cs;Cdpri_Csrad -! + C_rad/H2/Cd;Cdpri_Csrad)) + Average of (Average of (C_rad/H/NonDeC;Cdpri_Csrad) + Average of (C_rad/H/NonDeC;Cdpri_Csrad)) + Average of (Average of -! (Average of (C_rad/Cs3;Cdpri_Csrad) + Average of (C_rad/Cs3;Cdpri_Csrad)) + Average of (Average of (C_rad/Cs3;Cdpri_Csrad))) + Average of -! (C_methyl;Cdpri_Csrad + Average of (C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad) + Average of (C_rad/H/NonDeC;Cdpri_Csrad) + Average of (Average -! of (C_rad/Cs3;Cdpri_Csrad)))) + Average of (Average of (O_pri_rad;Cdpri_Csrad) + Average of (Cd_pri_rad;Cdpri_Csrad) + Average of -! (C_methyl;Cdpri_Csrad + Average of (C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad) + Average of (C_rad/H/NonDeC;Cdpri_Csrad) + Average of (Average -! of (C_rad/Cs3;Cdpri_Csrad))))) + Y_rad_birad_trirad_quadrad;Cdpri_Csrad) -! Estimated using template (Y_rad_birad_trirad_quadrad;Cdpri_Rrad) for rate rule (CH_quartet;Cdpri_Orad) -CH(9)+CH2CHO(31)=CH2(11)+CH2CO(25) 1.297e+11 0.000 6.517 - -! Reaction index: Chemkin #254; RMG #546 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), CH2(11); CH3CHO(32), CH2CHO(31); -! Average of (Average of (Average of (C/H3/CO;O_pri_rad))) -! Estimated using template (C/H3/CO;Y_rad_birad_trirad_quadrad) for rate rule (C/H3/CO;CH_quartet) -! Multiplied by reaction path degeneracy 3 +! Flux pairs: CH(9), CH2(S)(13); CH2CHO(31), CH2CO(25); +! Average of [Average of [Average of [O2b;Cdpri_Csrad] + Average of [O2b;Cdpri_Csrad]] + Average of [Average of [Average of [O_pri_rad;Cdpri_Csrad] + +! Average of [O_pri_rad;Cdpri_Csrad]] + Average of [Average of [Cd_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;Cdpri_Csrad]] + Average of [Average of +! [C_methyl;Cdpri_Csrad] + Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cs;Cdpri_Csrad +! + C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of +! [Average of [C_rad/Cs3;Cdpri_Csrad] + Average of [C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [C_rad/Cs3;Cdpri_Csrad]]] + Average of +! [C_methyl;Cdpri_Csrad + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average +! of [C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;Cdpri_Csrad] + Average of +! [C_methyl;Cdpri_Csrad + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average +! of [C_rad/Cs3;Cdpri_Csrad]]]]] + Y_rad_birad_trirad_quadrad;Cdpri_Csrad] +! Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [CH_doublet;Cdpri_Orad] +! Multiplied by reaction path degeneracy 2 +CH2CHO(31)+CH(9)=CH2CO(25)+CH2(S)(13) 2.593e+11 0.000 6.517 + +! Reaction index: Chemkin #275; RMG #618 +! Template reaction: H_Abstraction +! Flux pairs: CH(9), C(29); CH2CHO(31), CH3CHO(32); +! Average of [Average of [Average of [Average of [Average of [ROOH_pri;C_rad/H2/CO + ROOH_sec;C_rad/H2/CO]]]]] +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/CO] for rate rule [C_doublet_H;C_rad/H2/CO] +! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -12.72 kJ/mol, dGrxn(298 K) = -14.72 kJ/mol -CH(9)+CH3CHO(32)=CH2(11)+CH2CHO(31) 1.551e+06 2.200 1.000 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -70.15 kJ/mol, dGrxn(298 K) = -56.87 kJ/mol +CH2CHO(31)+CH(9)=C(29)+CH3CHO(32) 3.460e-10 6.300 -2.140 -! Reaction index: Chemkin #255; RMG #550 +! Reaction index: Chemkin #276; RMG #621 ! Template reaction: H_Abstraction -! Flux pairs: CH(9), CH2(11); ethane(1), C2H5(27); -! Average of (Average of (Average of (Average of (Average of (C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2))) + Average of (Average of (Average of -! (C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O))))) -! Estimated using template (C/H3/Cs\H3;Y_rad_birad_trirad_quadrad) for rate rule (C/H3/Cs\H3;CH_quartet) +! Flux pairs: CH(9), CH2(S)(13); CH3CHO(32), CH2CHO(31); +! Average of [Average of [Average of [C/H3/CO;O_pri_rad]]] +! Estimated using template [C/H3/CO;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/CO;CH_doublet] ! Multiplied by reaction path degeneracy 6 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = 2.05 kJ/mol, dGrxn(298 K) = -7.58 kJ/mol -CH(9)+ethane(1)=CH2(11)+C2H5(27) 7.654e-04 4.900 5.060 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -52.02 kJ/mol, dGrxn(298 K) = -43.35 kJ/mol +CH3CHO(32)+CH(9)=CH2CHO(31)+CH2(S)(13) 3.102e+06 2.200 1.000 -! Reaction index: Chemkin #256; RMG #576 +! Reaction index: Chemkin #277; RMG #625 +! Template reaction: H_Abstraction +! Flux pairs: CH(9), CH2(S)(13); ethane(1), C2H5(27); +! Average of [Average of [C/H3/Cs\H3;NH_triplet from training reaction 1231] + Average of [Average of [Average of [Average of +! [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2]]] + Average of [Average of [Average of [C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O]]]]] +! Estimated using template [C/H3/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H3;CH_doublet] +! Multiplied by reaction path degeneracy 12 +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -0.00 kJ/mol, dGrxn(298 K) = -1.00 kJ/mol +ethane(1)+CH(9)=C2H5(27)+CH2(S)(13) 1.134e+06 2.450 10.895 + +! Reaction index: Chemkin #278; RMG #668 ! Template reaction: H_Abstraction ! Flux pairs: CH2(11), CH3(14); CH2O(15), HCO(12); -! Exact match found for rate rule (CO_pri;CH2_triplet) +! Exact match found for rate rule [CO_pri;CH2_triplet] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in H_Abstraction, the other was just an estimate. ! dHrxn(298 K) = -93.38 kJ/mol, dGrxn(298 K) = -94.76 kJ/mol -CH2(11)+CH2O(15)=HCO(12)+CH3(14) 6.040e+09 0.000 0.000 +CH2O(15)+CH2(11)=HCO(12)+CH3(14) 6.040e+09 0.000 0.000 -! Reaction index: Chemkin #257; RMG #581 +! Reaction index: Chemkin #279; RMG #673 ! Template reaction: Disproportionation ! Flux pairs: CH2(11), CH3(14); CH2OH(18), CH2O(15); -! Exact match found for rate rule (CH2_triplet;O_Csrad) -CH2(11)+CH2OH(18)=CH3(14)+CH2O(15) 1.210e+12 0.000 0.000 +! Exact match found for rate rule [CH2_triplet;O_Csrad] +CH2OH(18)+CH2(11)=CH2O(15)+CH3(14) 1.210e+12 0.000 0.000 -! Reaction index: Chemkin #258; RMG #582 +! Reaction index: Chemkin #280; RMG #675 ! Template reaction: Disproportionation ! Flux pairs: CH2(11), CH3(14); CH3O(19), CH2O(15); -! Average of (CH2_triplet;Cmethyl_Csrad) -! Estimated using template (CH2_triplet;Cmethyl_Rrad) for rate rule (CH2_triplet;Cmethyl_Orad) +! Average of [CH2_triplet;Cmethyl_Csrad] +! Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Orad] ! Multiplied by reaction path degeneracy 3 -CH3O(19)+CH2(11)=CH3(14)+CH2O(15) 9.030e+13 0.000 0.000 +CH3O(19)+CH2(11)=CH2O(15)+CH3(14) 9.030e+13 0.000 0.000 -! Reaction index: Chemkin #259; RMG #584 +! Reaction index: Chemkin #281; RMG #678 ! Template reaction: H_Abstraction ! Flux pairs: CH2(11), CH3(14); CH3OH(20), CH2OH(18); -! Average of (Average of (C/H3/Cs;O_atom_triplet) + Average of (Cs/H3/NonDeN;O_atom_triplet) + Average of (Cs/H3/OneDeN;O_atom_triplet) + Average of -! (C/H3/Cs;O_atom_triplet + Cs/H3/NonDeN;O_atom_triplet + Cs/H3/OneDeN;O_atom_triplet)) -! Estimated using template (C_pri;Y_1centerbirad) for rate rule (C/H3/O;CH2_triplet) +! Average of [Average of [Average of [C/H3/Cs\H3;NH_triplet from training reaction 1231] + C/H3/Cs;O_atom_triplet + Average of [C/H3/Cs\H3;NH_triplet +! from training reaction 1231]] + Average of [Cs/H3/NonDeN;O_atom_triplet] + Average of [Cs/H3/OneDeN;O_atom_triplet] + Average of +! [C/H3/Cs;O_atom_triplet + Cs/H3/NonDeN;O_atom_triplet + Cs/H3/OneDeN;O_atom_triplet] + Average of [Average of [C/H3/Cs\H3;NH_triplet from training +! reaction 1231]]] +! Estimated using template [C_pri;Y_1centerbirad] for rate rule [C/H3/O;CH2_triplet] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -59.66 kJ/mol, dGrxn(298 K) = -60.45 kJ/mol -CH2(11)+CH3OH(20)=CH3(14)+CH2OH(18) 1.502e+07 2.017 3.981 +CH3OH(20)+CH2(11)=CH2OH(18)+CH3(14) 1.134e+10 1.207 8.345 -! Reaction index: Chemkin #260; RMG #585 +! Reaction index: Chemkin #282; RMG #679 ! Template reaction: H_Abstraction ! Flux pairs: CH2(11), CH3(14); CH3OH(20), CH3O(19); -! Exact match found for rate rule (O/H/NonDeC;CH2_triplet) +! Exact match found for rate rule [O/H/NonDeC;CH2_triplet] ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in H_Abstraction, the other was just an estimate. ! dHrxn(298 K) = -27.19 kJ/mol, dGrxn(298 K) = -27.50 kJ/mol -CH2(11)+CH3OH(20)=CH3O(19)+CH3(14) 1.440e+01 3.100 6.940 +CH3OH(20)+CH2(11)=CH3O(19)+CH3(14) 1.440e+01 3.100 6.940 -! Reaction index: Chemkin #261; RMG #588 +! Reaction index: Chemkin #283; RMG #684 ! Template reaction: H_Abstraction ! Flux pairs: CH3(14), CH2(11); C2H(21), C2H2(22); -! Average of (Average of (Average of (CH3_rad_H;NH2_rad))) -! Estimated using template (CH3_rad_H;Y_rad) for rate rule (CH3_rad_H;Ct_rad/Ct) +! Average of [Average of [Average of [CH3_rad_H;NH2_rad]]] +! Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -91.76 kJ/mol, dGrxn(298 K) = -87.74 kJ/mol -CH3(14)+C2H(21)=CH2(11)+C2H2(22) 4.800e+06 1.870 7.570 +C2H(21)+CH3(14)=C2H2(22)+CH2(11) 4.800e+06 1.870 7.570 -! Reaction index: Chemkin #262; RMG #596 +! Reaction index: Chemkin #284; RMG #694 ! Template reaction: Disproportionation ! Flux pairs: CH2(11), CH3(14); C2H3(24), C2H2(22); -! Average of (Average of (Average of (O_atom_triplet;Cds/H2_d_N3rad)) + Average of (Average of (O_atom_triplet;Cds/H2_d_N3rad) + Average of -! (O_atom_triplet;Cds/H2_d_N3rad))) -! Estimated using template (Y_1centerbirad;CH_d_Rrad) for rate rule (CH2_triplet;Cd_Cdrad) +! Average of [Average of [O_atom_triplet;Cds/H2_d_N3rad] + Average of [O_atom_triplet;Cds/H2_d_N3rad]] +! Estimated using template [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [CH2_triplet;Cds/H2_d_Crad] ! Multiplied by reaction path degeneracy 2 -CH2(11)+C2H3(24)=CH3(14)+C2H2(22) 3.400e+08 1.500 -0.890 +C2H3(24)+CH2(11)=C2H2(22)+CH3(14) 3.400e+08 1.500 -0.890 -! Reaction index: Chemkin #263; RMG #603 +! Reaction index: Chemkin #285; RMG #703 ! Template reaction: H_Abstraction ! Flux pairs: CH2(11), CH3(14); CH2CO(25), HCCO(23); -! Average of (Average of (Cd_Cdd/H2;H_rad + Average of (Average of (Average of (Average of (Average of (Cd_Cdd/H2;O_rad/Cd\H_Cd\H2))))) + Average of -! (Cd_Cdd/H2;Cd_pri_rad + Average of (Cd_Cdd/H2;Cd_rad/NonDeC + Cd_Cdd/H2;Cd_rad/NonDeS + Average of (Cd_Cdd/H2;Cd_rad/Ct + Cd_Cdd/H2;Cd_rad/Cd + -! Cd_Cdd/H2;Cd_rad/CS)) + Average of (Cd_Cdd/H2;Cd_Cdd_rad/H)) + Cd_Cdd/H2;Cb_rad + Average of (Cd_Cdd/H2;CS_pri_rad + Average of (Average of -! (Cd_Cdd/H2;CS_rad/Cs + Cd_Cdd/H2;CS_rad/S) + Average of (Cd_Cdd/H2;CS_rad/Ct + Cd_Cdd/H2;CS_rad/Cd))) + Average of (Cd_Cdd/H2;C_methyl + Average of -! (Cd_Cdd/H2;C_rad/H2/Cs + Cd_Cdd/H2;C_rad/H2/Ct + Cd_Cdd/H2;C_rad/H2/Cb + Cd_Cdd/H2;C_rad/H2/S + Cd_Cdd/H2;C_rad/H2/Cd + Cd_Cdd/H2;C_rad/H2/CS) + -! Average of (Cd_Cdd/H2;C_rad/H/NonDeC + Average of (Cd_Cdd/H2;C_rad/H/CsS) + Average of (Average of (Cd_Cdd/H2;C_rad/H/CtCs + Cd_Cdd/H2;C_rad/H/CbCs + -! Cd_Cdd/H2;C_rad/H/CdCs + Cd_Cdd/H2;C_rad/H/CSCs) + Average of (Cd_Cdd/H2;C_rad/H/CtS + Cd_Cdd/H2;C_rad/H/CbS + Cd_Cdd/H2;C_rad/H/CdS + -! Cd_Cdd/H2;C_rad/H/CSS)) + Average of (Cd_Cdd/H2;C_rad/H/CtCt + Cd_Cdd/H2;C_rad/H/CdCd)) + Average of (Average of (Cd_Cdd/H2;C_rad/Cs3 + Average of -! (Cd_Cdd/H2;C_rad/Cs2S)) + Average of (Average of (Cd_Cdd/H2;C_rad/CtCs2 + Cd_Cdd/H2;C_rad/CbCs2 + Cd_Cdd/H2;C_rad/CdCs2 + Cd_Cdd/H2;C_rad/CSCs2) + -! Average of (Cd_Cdd/H2;C_rad/CtCsS + Cd_Cdd/H2;C_rad/CbCsS + Cd_Cdd/H2;C_rad/CdCsS + Cd_Cdd/H2;C_rad/CSCsS)) + Average of (Average of -! (Cd_Cdd/H2;C_rad/CtCtCs + Cd_Cdd/H2;C_rad/CdCdCs)))))) -! Estimated using template (Cd_Cdd/H2;Y_rad_birad_trirad_quadrad) for rate rule (Cd_Cdd/H2;CH2_triplet) +! Average of [Average of [Cd_Cdd/H2;H_rad + Average of [Average of [Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]]]] + Average of +! [Cd_Cdd/H2;Cd_pri_rad + Average of [Cd_Cdd/H2;Cd_rad/NonDeC + Cd_Cdd/H2;Cd_rad/NonDeS + Average of [Cd_Cdd/H2;Cd_rad/Ct + Cd_Cdd/H2;Cd_rad/Cd + +! Cd_Cdd/H2;Cd_rad/CS]] + Average of [Cd_Cdd/H2;Cd_Cdd_rad/H]] + Cd_Cdd/H2;Cb_rad + Average of [Cd_Cdd/H2;CS_pri_rad + Average of [Average of +! [Cd_Cdd/H2;CS_rad/Cs + Cd_Cdd/H2;CS_rad/S] + Average of [Cd_Cdd/H2;CS_rad/Ct + Cd_Cdd/H2;CS_rad/Cd]]] + Average of [Cd_Cdd/H2;C_methyl + Average of +! [Cd_Cdd/H2;C_rad/H2/Cs + Cd_Cdd/H2;C_rad/H2/Ct + Cd_Cdd/H2;C_rad/H2/Cb + Cd_Cdd/H2;C_rad/H2/S + Cd_Cdd/H2;C_rad/H2/Cd + Cd_Cdd/H2;C_rad/H2/CS] + +! Average of [Cd_Cdd/H2;C_rad/H/NonDeC + Average of [Cd_Cdd/H2;C_rad/H/CsS] + Average of [Average of [Cd_Cdd/H2;C_rad/H/CtCs + Cd_Cdd/H2;C_rad/H/CbCs + +! Cd_Cdd/H2;C_rad/H/CdCs + Cd_Cdd/H2;C_rad/H/CSCs] + Average of [Cd_Cdd/H2;C_rad/H/CtS + Cd_Cdd/H2;C_rad/H/CbS + Cd_Cdd/H2;C_rad/H/CdS + +! Cd_Cdd/H2;C_rad/H/CSS]] + Average of [Cd_Cdd/H2;C_rad/H/CtCt + Cd_Cdd/H2;C_rad/H/CdCd]] + Average of [Average of [Cd_Cdd/H2;C_rad/Cs3 + Average of +! [Cd_Cdd/H2;C_rad/Cs2S]] + Average of [Average of [Cd_Cdd/H2;C_rad/CtCs2 + Cd_Cdd/H2;C_rad/CbCs2 + Cd_Cdd/H2;C_rad/CdCs2 + Cd_Cdd/H2;C_rad/CSCs2] + +! Average of [Cd_Cdd/H2;C_rad/CtCsS + Cd_Cdd/H2;C_rad/CbCsS + Cd_Cdd/H2;C_rad/CdCsS + Cd_Cdd/H2;C_rad/CSCsS]] + Average of [Average of +! [Cd_Cdd/H2;C_rad/CtCtCs + Cd_Cdd/H2;C_rad/CdCdCs]]]]]] +! Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = 1.80 kJ/mol, dGrxn(298 K) = -1.32 kJ/mol -CH2(11)+CH2CO(25)=CH3(14)+HCCO(23) 9.074e-02 4.343 7.451 +CH2CO(25)+CH2(11)=HCCO(23)+CH3(14) 9.074e-02 4.343 7.451 -! Reaction index: Chemkin #264; RMG #605 +! Reaction index: Chemkin #286; RMG #706 ! Template reaction: H_Abstraction ! Flux pairs: CH2(11), CH3(14); C2H4(26), C2H3(24); -! Average of (Average of (Cd/H2/NonDeN;O_atom_triplet) + Cd_pri;O_atom_triplet) -! Estimated using template (Cd_pri;Y_1centerbirad) for rate rule (Cd/H2/NonDeC;CH2_triplet) +! Average of [Average of [Cd/H2/NonDeN;O_atom_triplet] + Cd_pri;O_atom_triplet] +! Estimated using template [Cd_pri;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] ! Multiplied by reaction path degeneracy 4 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = 1.80 kJ/mol, dGrxn(298 K) = -3.03 kJ/mol -CH2(11)+C2H4(26)=CH3(14)+C2H3(24) 1.153e+08 1.705 4.570 +C2H4(26)+CH2(11)=C2H3(24)+CH3(14) 1.153e+08 1.705 4.570 -! Reaction index: Chemkin #265; RMG #606 +! Reaction index: Chemkin #287; RMG #707 ! Template reaction: Disproportionation ! Flux pairs: CH2(11), CH3(14); C2H5(27), C2H4(26); -! Exact match found for rate rule (CH2_triplet;Cmethyl_Csrad) +! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 -CH2(11)+C2H5(27)=CH3(14)+C2H4(26) 9.030e+13 0.000 0.000 +C2H5(27)+CH2(11)=C2H4(26)+CH3(14) 9.030e+13 0.000 0.000 -! Reaction index: Chemkin #266; RMG #612 +! Reaction index: Chemkin #288; RMG #715 ! Template reaction: H_Abstraction ! Flux pairs: CH2(11), CH3(14); HCCOH(30), HCCO(23); -! Average of (O/H/OneDeC;O_atom_triplet) -! Estimated using template (O/H/OneDeC;Y_1centerbirad) for rate rule (O/H/OneDeC;CH2_triplet) +! Average of [O/H/OneDeC;O_atom_triplet] +! Estimated using template [O/H/OneDeC;Y_1centerbirad] for rate rule [O/H/OneDeC;CH2_triplet] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -131.12 kJ/mol, dGrxn(298 K) = -130.98 kJ/mol -CH2(11)+HCCOH(30)=CH3(14)+HCCO(23) 1.700e+08 1.500 4.130 +HCCOH(30)+CH2(11)=HCCO(23)+CH3(14) 1.700e+08 1.500 4.130 -! Reaction index: Chemkin #267; RMG #613 +! Reaction index: Chemkin #289; RMG #716 ! Template reaction: Disproportionation ! Flux pairs: CH2(11), CH3(14); CH2CHO(31), CH2CO(25); -! Average of (Average of (CH2_triplet;O_Csrad) + Average of (CH2_triplet;Cmethyl_Csrad) + Average of (Average of (CH2_triplet;C/H2/Nd_Csrad))) -! Estimated using template (CH2_triplet;XH_s_Rrad) for rate rule (CH2_triplet;Cdpri_Orad) -CH2(11)+CH2CHO(31)=CH3(14)+CH2CO(25) 4.040e+12 0.000 0.000 +! Average of [Average of [CH2_triplet;O_Csrad] + Average of [CH2_triplet;Cmethyl_Csrad] + Average of [Average of [CH2_triplet;C/H2/Nd_Csrad]]] +! Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad] +CH2CHO(31)+CH2(11)=CH2CO(25)+CH3(14) 4.040e+12 0.000 0.000 -! Reaction index: Chemkin #268; RMG #627 +! Reaction index: Chemkin #290; RMG #731 ! Template reaction: H_Abstraction ! Flux pairs: CH2(11), CH3(14); CH3CHO(32), CH2CHO(31); -! Average of (Average of (Average of (C/H3/CO;O_pri_rad))) -! Estimated using template (C/H3/CO;Y_rad_birad_trirad_quadrad) for rate rule (C/H3/CO;CH2_triplet) +! Average of [Average of [Average of [C/H3/CO;O_pri_rad]]] +! Estimated using template [C/H3/CO;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/CO;CH2_triplet] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -55.22 kJ/mol, dGrxn(298 K) = -53.24 kJ/mol -CH2(11)+CH3CHO(32)=CH3(14)+CH2CHO(31) 1.551e+06 2.200 1.000 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -92.47 kJ/mol, dGrxn(298 K) = -88.45 kJ/mol +CH3CHO(32)+CH2(11)=CH2CHO(31)+CH3(14) 1.551e+06 2.200 1.000 -! Reaction index: Chemkin #269; RMG #631 +! Reaction index: Chemkin #291; RMG #735 ! Template reaction: H_Abstraction ! Flux pairs: CH2(11), CH3(14); ethane(1), C2H5(27); -! Average of (C/H3/Cs;O_atom_triplet) -! Estimated using template (C/H3/Cs;Y_1centerbirad) for rate rule (C/H3/Cs\H3;CH2_triplet) +! Average of [C/H3/Cs\H3;NH_triplet from training reaction 1231] +! Estimated using template [C/H3/Cs\H3;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 6 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -40.46 kJ/mol, dGrxn(298 K) = -46.10 kJ/mol -CH2(11)+ethane(1)=CH3(14)+C2H5(27) 5.700e+03 3.050 3.123 +ethane(1)+CH2(11)=C2H5(27)+CH3(14) 4.200e+14 0.000 16.730 -! Reaction index: Chemkin #270; RMG #643 +! Reaction index: Chemkin #292; RMG #747 ! Template reaction: Disproportionation ! Flux pairs: HCO(12), CH2O(15); CH2OH(18), CH2O(15); -! Exact match found for rate rule (CO_pri_rad;O_Csrad) -HCO(12)+CH2OH(18)=CH2O(15)+CH2O(15) 1.810e+14 0.000 0.000 +! Exact match found for rate rule [CO_pri_rad;O_Csrad] +CH2OH(18)+HCO(12)=CH2O(15)+CH2O(15) 1.810e+14 0.000 0.000 -! Reaction index: Chemkin #271; RMG #646 +! Reaction index: Chemkin #293; RMG #750 ! Template reaction: Disproportionation ! Flux pairs: HCO(12), CH2O(15); CH3O(19), CH2O(15); -! Average of (Average of (H_rad;Cmethyl_Orad) + Average of (Average of (CO_pri_rad;O_Csrad))) -! Estimated using average of templates (Y_rad;Cmethyl_Orad) + (CO_pri_rad;XH_s_Rrad) for rate rule (CO_pri_rad;Cmethyl_Orad) +! Average of [Average of [H_rad;Cmethyl_Orad + H_rad;Cmethyl_Orad] + Average of [Average of [CO_pri_rad;O_Csrad]]] +! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] ! Multiplied by reaction path degeneracy 3 CH3O(19)+HCO(12)=CH2O(15)+CH2O(15) 1.717e+14 0.000 0.000 -! Reaction index: Chemkin #272; RMG #650 +! Reaction index: Chemkin #294; RMG #754 ! Template reaction: H_Abstraction ! Flux pairs: CH2O(15), HCO(12); CH2OH(18), CH3OH(20); -! Average of (CO_pri;C_rad/H2/Cs + Average of (CO_pri;C_rad/H2/Cd\Cs_Cd\H2)) -! Estimated using template (CO_pri;C_pri_rad) for rate rule (CO_pri;C_rad/H2/O) +! Average of [CO_pri;C_rad/H2/Cs + Average of [CO_pri;C_rad/H2/Cd\Cs_Cd\H2]] +! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -33.72 kJ/mol, dGrxn(298 K) = -34.31 kJ/mol -CH2O(15)+CH2OH(18)=HCO(12)+CH3OH(20) 1.836e+01 3.380 9.040 +CH2OH(18)+CH2O(15)=CH3OH(20)+HCO(12) 1.836e+01 3.380 9.040 -! Reaction index: Chemkin #273; RMG #651 +! Reaction index: Chemkin #295; RMG #755 ! Template reaction: H_Abstraction ! Flux pairs: CH2O(15), HCO(12); CH3O(19), CH3OH(20); -! Exact match found for rate rule (CO_pri;O_rad/NonDeC) +! Exact match found for rate rule [CO_pri;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in H_Abstraction, the other was just an estimate. ! dHrxn(298 K) = -66.19 kJ/mol, dGrxn(298 K) = -67.26 kJ/mol -CH3O(19)+CH2O(15)=HCO(12)+CH3OH(20) 1.020e+11 0.000 2.980 +CH3O(19)+CH2O(15)=CH3OH(20)+HCO(12) 1.020e+11 0.000 2.980 -! Reaction index: Chemkin #274; RMG #657 +! Reaction index: Chemkin #296; RMG #761 ! Template reaction: H_Abstraction ! Flux pairs: CH2O(15), HCO(12); C2H(21), C2H2(22); -! Average of (Average of (CO_pri;O2b) + Average of (CO_pri;O_pri_rad + Average of (CO_pri;O_rad/NonDeC + CO_pri;O_rad/NonDeO)) + Average of -! (CO_pri;Cd_pri_rad) + Average of (Average of (CO_pri;CO_rad/NonDe)) + Average of (CO_pri;C_methyl + Average of (CO_pri;C_rad/H2/Cs + Average of -! (CO_pri;C_rad/H2/Cd\Cs_Cd\H2)) + Average of (CO_pri;C_rad/H/NonDeC) + Average of (Average of (CO_pri;C_rad/Cs3)))) -! Estimated using template (CO_pri;Y_rad) for rate rule (CO_pri;Ct_rad/Ct) +! Average of [Average of [CO_pri;O2b] + Average of [CO_pri;O_pri_rad + Average of [CO_pri;O_rad/NonDeC + CO_pri;O_rad/NonDeO]] + Average of +! [CO_pri;Cd_pri_rad] + Average of [Average of [CO_pri;CO_rad/NonDe]] + Average of [CO_pri;C_methyl + Average of [CO_pri;C_rad/H2/Cs + Average of +! [CO_pri;C_rad/H2/Cd\Cs_Cd\H2]] + Average of [CO_pri;C_rad/H/NonDeC] + Average of [Average of [CO_pri;C_rad/Cs3]]]] +! Estimated using template [CO_pri;Y_rad] for rate rule [CO_pri;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -185.14 kJ/mol, dGrxn(298 K) = -182.50 kJ/mol -CH2O(15)+C2H(21)=HCO(12)+C2H2(22) 1.005e+07 1.689 13.033 +C2H(21)+CH2O(15)=C2H2(22)+HCO(12) 1.005e+07 1.689 13.033 -! Reaction index: Chemkin #275; RMG #669 +! Reaction index: Chemkin #297; RMG #773 ! Template reaction: Disproportionation ! Flux pairs: HCO(12), CH2O(15); C2H3(24), C2H2(22); -! Average of (Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)))) + Average of -! (Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad))) + Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O))) + Average -! of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (O_pri_rad;Cds/H2_d_N3rad + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of (O_pri_rad;Cds/H2_d_N5ddrad/O))))) + Average of (Average of (Average of (C_methyl;Cds/H2_d_N3rad + Average -! of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (C_methyl;Cds/H2_d_N3rad + Average of (Average of -! (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average -! of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O))))) + Average of (Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N3rad + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (NH2_rad;Cds/H2_d_N3rad + Average of -! (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (NH2_rad;Cds/H2_d_N3rad) + Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + -! Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))))) + Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N3rad + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (NH2_rad;Cds/H2_d_N3rad) + Average of (Average of -! (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))) + Average -! of (Average of (NH2_rad;Cds/H2_d_N3rad)) + Average of (Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average -! of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))))) + Average of (Average of (H_rad;Cds/H2_d_N3rad + Average -! of (Average of (H_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of (Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of -! (O_pri_rad;Cds/H2_d_N3rad + Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average -! of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (C_methyl;Cds/H2_d_N3rad + -! Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of (Average of -! (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O)))) + Average of -! (Average of (Average of (NH2_rad;Cds/H2_d_N3rad + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (NH2_rad;Cds/H2_d_N3rad) + -! Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (NH2_rad;Cds/H2_d_N3rad)) + Average of (Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average -! of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))))) + -! Average of (H_rad;Cds/H2_d_N3rad + Average of (Average of (H_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of (NH2_rad;Cds/H2_d_N3rad)) + H_rad;Cds/H2_d_N3rad) + -! Average of (Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average -! of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))) + -! Average of (Average of (H_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of -! (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (H_rad;Cds/H2_d_N5ddrad/O) + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of -! (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + H_rad;Cds/H2_d_N5ddrad/O))))) -! Estimated using template (Y_rad;CH_d_Rrad) for rate rule (CO_pri_rad;Cd_Cdrad) +! Average of [Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_pri_rad;Cds/H2_d_N3rad +! + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_rad/NonDeO;Cds/H2_d_N3rad] + Average of +! [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [Average of [Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]]] + Average of +! [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + Average of +! [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of +! [C_methyl;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N3rad + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] +! + Average of [NH2_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of +! [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + Average of [Average of +! [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of +! [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average +! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]]] + Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of +! [H_rad;Cds/H2_d_N3rad + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [C_methyl;Cds/H2_d_N3rad] + +! Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + H_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of +! [Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of +! [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [Average of +! [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average +! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + +! Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of +! [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average +! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [H_rad;Cds/H2_d_N5ddrad/O + Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + +! H_rad;Cds/H2_d_N5ddrad/O]]]] +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [CO_pri_rad;Cds/H2_d_Crad] ! Multiplied by reaction path degeneracy 2 -HCO(12)+C2H3(24)=CH2O(15)+C2H2(22) 6.447e+06 1.902 -1.131 +C2H3(24)+HCO(12)=C2H2(22)+CH2O(15) 1.803e+07 1.809 -1.075 -! Reaction index: Chemkin #276; RMG #679 +! Reaction index: Chemkin #298; RMG #783 ! Template reaction: H_Abstraction ! Flux pairs: CH2O(15), HCO(12); HCCO(23), CH2CO(25); -! Average of (Average of (H2;Cd_Cdd_rad/H + Average of (Cd_pri;Cd_Cdd_rad/H + Average of (Cd/H/NonDeC;Cd_Cdd_rad/H + Cd/H/NonDeS;Cd_Cdd_rad/H + Average -! of (Cd/H/Ct;Cd_Cdd_rad/H + Cd/H/Cd;Cd_Cdd_rad/H + Cd/H/CS;Cd_Cdd_rad/H)) + Average of (Cd_Cdd/H2;Cd_Cdd_rad/H)) + Cb_H;Cd_Cdd_rad/H + Average of -! (CS_pri;Cd_Cdd_rad/H + Average of (CS/H/NonDeC;Cd_Cdd_rad/H + CS/H/NonDeS;Cd_Cdd_rad/H + Average of (CS/H/Ct;Cd_Cdd_rad/H + CS/H/Cd;Cd_Cdd_rad/H))) + -! Average of (C_methane;Cd_Cdd_rad/H + Average of (C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of (C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H -! + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H)) + Average of (C/H2/NonDeC;Cd_Cdd_rad/H + Average of (C/H2/CsS;Cd_Cdd_rad/H) + Average of (Average of -! (C/H2/CtCs;Cd_Cdd_rad/H + C/H2/CbCs;Cd_Cdd_rad/H + C/H2/CdCs;Cd_Cdd_rad/H + C/H2/CSCs;Cd_Cdd_rad/H) + Average of (C/H2/CbS;Cd_Cdd_rad/H + -! C/H2/CtS;Cd_Cdd_rad/H + C/H2/CdS;Cd_Cdd_rad/H + C/H2/CSS;Cd_Cdd_rad/H)) + Average of (C/H2/CtCt;Cd_Cdd_rad/H + C/H2/CdCd;Cd_Cdd_rad/H)) + Average of -! (Average of (C/H/Cs3;Cd_Cdd_rad/H + Average of (C/H/Cs2S;Cd_Cdd_rad/H)) + Average of (Average of (C/H/Cs2Ct;Cd_Cdd_rad/H + C/H/Cs2Cb;Cd_Cdd_rad/H + -! C/H/Cs2Cd;Cd_Cdd_rad/H + C/H/Cs2CS;Cd_Cdd_rad/H) + Average of (C/H/CbCsS;Cd_Cdd_rad/H + C/H/CtCsS;Cd_Cdd_rad/H + C/H/CSCsS;Cd_Cdd_rad/H)) + Average of -! (Average of (C/H/CtCt;Cd_Cdd_rad/H + C/H/CdCd;Cd_Cdd_rad/H))))) + Average of (CO_pri;Cd_pri_rad)) -! Estimated using average of templates (X_H;Cd_Cdd_rad/H) + (CO_pri;Cd_rad) for rate rule (CO_pri;Cd_Cdd_rad/H) +! Average of [Average of [H2;Cd_Cdd_rad/H + Average of [Cd_pri;Cd_Cdd_rad/H + Average of [Cd/H/NonDeC;Cd_Cdd_rad/H + Cd/H/NonDeS;Cd_Cdd_rad/H + Average +! of [Cd/H/Ct;Cd_Cdd_rad/H + Cd/H/Cd;Cd_Cdd_rad/H + Cd/H/CS;Cd_Cdd_rad/H]] + Average of [Cd_Cdd/H2;Cd_Cdd_rad/H]] + Cb_H;Cd_Cdd_rad/H + Average of +! [CS_pri;Cd_Cdd_rad/H + Average of [CS/H/NonDeC;Cd_Cdd_rad/H + CS/H/NonDeS;Cd_Cdd_rad/H + Average of [CS/H/Ct;Cd_Cdd_rad/H + CS/H/Cd;Cd_Cdd_rad/H]]] + +! Average of [C_methane;Cd_Cdd_rad/H + Average of [C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of [C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H +! + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H]] + Average of [C/H2/NonDeC;Cd_Cdd_rad/H + Average of [C/H2/CsS;Cd_Cdd_rad/H] + Average of [Average of +! [C/H2/CtCs;Cd_Cdd_rad/H + C/H2/CbCs;Cd_Cdd_rad/H + C/H2/CdCs;Cd_Cdd_rad/H + C/H2/CSCs;Cd_Cdd_rad/H] + Average of [C/H2/CbS;Cd_Cdd_rad/H + +! C/H2/CtS;Cd_Cdd_rad/H + C/H2/CdS;Cd_Cdd_rad/H + C/H2/CSS;Cd_Cdd_rad/H]] + Average of [C/H2/CtCt;Cd_Cdd_rad/H + C/H2/CdCd;Cd_Cdd_rad/H]] + Average of +! [Average of [C/H/Cs3;Cd_Cdd_rad/H + Average of [C/H/Cs2S;Cd_Cdd_rad/H]] + Average of [Average of [C/H/Cs2Ct;Cd_Cdd_rad/H + C/H/Cs2Cb;Cd_Cdd_rad/H + +! C/H/Cs2Cd;Cd_Cdd_rad/H + C/H/Cs2CS;Cd_Cdd_rad/H] + Average of [C/H/CbCsS;Cd_Cdd_rad/H + C/H/CtCsS;Cd_Cdd_rad/H + C/H/CSCsS;Cd_Cdd_rad/H]] + Average of +! [Average of [C/H/CtCt;Cd_Cdd_rad/H + C/H/CdCd;Cd_Cdd_rad/H]]]]] + Average of [CO_pri;Cd_pri_rad]] +! Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -95.19 kJ/mol, dGrxn(298 K) = -93.44 kJ/mol -CH2O(15)+HCCO(23)=HCO(12)+CH2CO(25) 1.478e+01 3.575 11.095 +HCCO(23)+CH2O(15)=CH2CO(25)+HCO(12) 1.478e+01 3.575 11.095 -! Reaction index: Chemkin #277; RMG #682 +! Reaction index: Chemkin #299; RMG #786 ! Template reaction: H_Abstraction ! Flux pairs: CH2O(15), HCO(12); C2H3(24), C2H4(26); -! Estimated using template (CO_pri;Cd_pri_rad) for rate rule (CO_pri;Cd_Cd\H2_pri_rad) +! Estimated using template [CO_pri;Cd_pri_rad] for rate rule [CO_pri;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -95.19 kJ/mol, dGrxn(298 K) = -91.72 kJ/mol -CH2O(15)+C2H3(24)=HCO(12)+C2H4(26) 5.420e+03 2.810 5.860 +C2H3(24)+CH2O(15)=C2H4(26)+HCO(12) 5.420e+03 2.810 5.860 -! Reaction index: Chemkin #278; RMG #683 +! Reaction index: Chemkin #300; RMG #787 ! Template reaction: Disproportionation ! Flux pairs: HCO(12), CH2O(15); C2H5(27), C2H4(26); -! Average of (Average of (Average of (Ct_rad/Ct;Cmethyl_Csrad) + Average of (O_pri_rad;Cmethyl_Csrad) + Average of (Cd_pri_rad;Cmethyl_Csrad) + Average -! of (C_methyl;Cmethyl_Csrad + Average of (C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad) + Average of -! (C_rad/H/NonDeC;Cmethyl_Csrad + Average of (C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd) + Average of (C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd)) + Average of (Average -! of (C_rad/Cs3;Cmethyl_Csrad)) + Average of (Average of (C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd))) + H_rad;Cmethyl_Csrad + Average of (Average of (Average of -! (C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd)))) + Average of (Average of (CO_pri_rad;O_Csrad))) -! Estimated using average of templates (Y_rad;Cmethyl_Csrad) + (CO_pri_rad;XH_s_Rrad) for rate rule (CO_pri_rad;Cmethyl_Csrad) +! Average of [Average of [H_rad;Cmethyl_Csrad + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of +! [Cd_pri_rad;Cmethyl_Csrad] + Average of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + +! C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of +! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] +! + H_rad;Cmethyl_Csrad + Average of [Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [CO_pri_rad;O_Csrad]]] +! Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 -HCO(12)+C2H5(27)=CH2O(15)+C2H4(26) 9.517e+13 -0.096 -0.001 +C2H5(27)+HCO(12)=C2H4(26)+CH2O(15) 9.228e+13 -0.082 -0.001 -! Reaction index: Chemkin #279; RMG #691 +! Reaction index: Chemkin #301; RMG #796 ! Template reaction: H_Abstraction ! Flux pairs: HCO(12), CH2O(15); HCCOH(30), HCCO(23); -! Average of (O/H/OneDeC;H_rad + Average of (O/H/OneDeC;O_pri_rad) + Average of (O/H/OneDeC;C_methyl) + Average of (Average of (O/H/OneDeC;NH2_rad))) -! Estimated using template (O/H/OneDeC;Y_rad) for rate rule (O/H/OneDeC;CO_pri_rad) +! Average of [O/H/OneDeC;H_rad + Average of [O/H/OneDeC;O_pri_rad] + Average of [O/H/OneDeC;C_methyl] + Average of [Average of [O/H/OneDeC;NH2_rad]]] +! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -37.74 kJ/mol, dGrxn(298 K) = -36.22 kJ/mol -HCO(12)+HCCOH(30)=CH2O(15)+HCCO(23) 3.839e+06 1.828 4.160 +HCCOH(30)+HCO(12)=HCCO(23)+CH2O(15) 3.839e+06 1.828 4.160 -! Reaction index: Chemkin #280; RMG #692 +! Reaction index: Chemkin #302; RMG #797 ! Template reaction: Disproportionation ! Flux pairs: HCO(12), CH2O(15); CH2CHO(31), CH2CO(25); -! Average of (Average of (CO_pri_rad;O_Csrad)) -! Estimated using template (CO_pri_rad;XH_s_Rrad) for rate rule (CO_pri_rad;Cdpri_Orad) -HCO(12)+CH2CHO(31)=CH2O(15)+CH2CO(25) 1.810e+14 0.000 0.000 +! Average of [Average of [CO_pri_rad;O_Csrad]] +! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] +CH2CHO(31)+HCO(12)=CH2CO(25)+CH2O(15) 1.810e+14 0.000 0.000 -! Reaction index: Chemkin #281; RMG #709 +! Reaction index: Chemkin #303; RMG #814 ! Template reaction: H_Abstraction ! Flux pairs: CH2O(15), HCO(12); CH2CHO(31), CH3CHO(32); -! Average of (CO_pri;C_rad/H2/Cs + Average of (CO_pri;C_rad/H2/Cd\Cs_Cd\H2)) -! Estimated using template (CO_pri;C_pri_rad) for rate rule (CO_pri;C_rad/H2/CO) +! Average of [CO_pri;C_rad/H2/Cs + Average of [CO_pri;C_rad/H2/Cd\Cs_Cd\H2]] +! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -38.16 kJ/mol, dGrxn(298 K) = -41.52 kJ/mol -CH2O(15)+CH2CHO(31)=HCO(12)+CH3CHO(32) 1.836e+01 3.380 9.040 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -0.91 kJ/mol, dGrxn(298 K) = -6.31 kJ/mol +CH2CHO(31)+CH2O(15)=CH3CHO(32)+HCO(12) 1.836e+01 3.380 9.040 -! Reaction index: Chemkin #282; RMG #713 +! Reaction index: Chemkin #304; RMG #818 ! Template reaction: H_Abstraction ! Flux pairs: CH2O(15), HCO(12); C2H5(27), ethane(1); -! Estimated using template (CO_pri;C_rad/H2/Cs) for rate rule (CO_pri;C_rad/H2/Cs\H3) +! Estimated using template [CO_pri;C_rad/H2/Cs] for rate rule [CO_pri;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -52.93 kJ/mol, dGrxn(298 K) = -48.66 kJ/mol -CH2O(15)+C2H5(27)=HCO(12)+ethane(1) 5.500e+03 2.810 5.860 +C2H5(27)+CH2O(15)=ethane(1)+HCO(12) 5.500e+03 2.810 5.860 -! Reaction index: Chemkin #283; RMG #750 +! Reaction index: Chemkin #305; RMG #870 ! Template reaction: Disproportionation ! Flux pairs: CH3(14), CH4(16); CH2OH(18), CH2O(15); -! Exact match found for rate rule (C_methyl;O_Csrad) -CH3(14)+CH2OH(18)=CH2O(15)+CH4(16) 8.490e+13 0.000 0.000 +! Exact match found for rate rule [C_methyl;O_Csrad] +CH2OH(18)+CH3(14)=CH4(16)+CH2O(15) 8.490e+13 0.000 0.000 -! Reaction index: Chemkin #284; RMG #752 +! Reaction index: Chemkin #306; RMG #872 ! Template reaction: Disproportionation ! Flux pairs: CH3(14), CH4(16); CH3O(19), CH2O(15); -! Average of (C_methyl;Cmethyl_Csrad + C_methyl;Cmethyl_Nrad) -! Estimated using template (C_methyl;Cmethyl_Rrad) for rate rule (C_methyl;Cmethyl_Orad) +! Average of [C_methyl;Cmethyl_Csrad + C_methyl;Cmethyl_Nrad] +! Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] ! Multiplied by reaction path degeneracy 3 -CH3O(19)+CH3(14)=CH2O(15)+CH4(16) 6.878e+10 0.595 -0.555 +CH3O(19)+CH3(14)=CH4(16)+CH2O(15) 6.878e+10 0.595 -0.555 -! Reaction index: Chemkin #285; RMG #758 +! Reaction index: Chemkin #307; RMG #878 ! Template reaction: H_Abstraction ! Flux pairs: CH4(16), CH3(14); C2H(21), C2H2(22); -! Estimated using template (C_methane;Ct_rad) for rate rule (C_methane;Ct_rad/Ct) +! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -116.69 kJ/mol, dGrxn(298 K) = -114.71 kJ/mol -CH4(16)+C2H(21)=CH3(14)+C2H2(22) 1.812e+12 0.000 0.500 +CH4(16)+C2H(21)=C2H2(22)+CH3(14) 1.812e+12 0.000 0.500 -! Reaction index: Chemkin #286; RMG #768 +! Reaction index: Chemkin #308; RMG #888 ! Template reaction: Disproportionation ! Flux pairs: CH3(14), CH4(16); C2H3(24), C2H2(22); -! Average of (Average of (C_methyl;Cds/H2_d_N3rad + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)))) -! Estimated using template (C_methyl;CH_d_Rrad) for rate rule (C_methyl;Cd_Cdrad) +! Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] +! Estimated using template [C_methyl;Cds/H2_d_Rrad] for rate rule [C_methyl;Cds/H2_d_Crad] ! Multiplied by reaction path degeneracy 2 -CH3(14)+C2H3(24)=CH4(16)+C2H2(22) 2.277e+06 1.870 -1.110 +C2H3(24)+CH3(14)=CH4(16)+C2H2(22) 2.277e+06 1.870 -1.110 -! Reaction index: Chemkin #287; RMG #776 +! Reaction index: Chemkin #309; RMG #896 ! Template reaction: H_Abstraction ! Flux pairs: CH4(16), CH3(14); HCCO(23), CH2CO(25); -! Exact match found for rate rule (C_methane;Cd_Cdd_rad/H) +! Exact match found for rate rule [C_methane;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 4 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions matched explicit rate rules, but this direction is exergonic. +! Both directions matched explicit rate rules with equal rank, but this direction is exergonic at 298K. ! dHrxn(298 K) = -26.74 kJ/mol, dGrxn(298 K) = -25.65 kJ/mol -CH4(16)+HCCO(23)=CH3(14)+CH2CO(25) 6.360e-02 4.340 20.500 +CH4(16)+HCCO(23)=CH2CO(25)+CH3(14) 6.360e-02 4.340 20.500 -! Reaction index: Chemkin #288; RMG #778 +! Reaction index: Chemkin #310; RMG #898 ! Template reaction: Disproportionation ! Flux pairs: CH3(14), CH4(16); C2H5(27), C2H4(26); -! Exact match found for rate rule (C_methyl;Cmethyl_Csrad) +! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 -CH3(14)+C2H5(27)=CH4(16)+C2H4(26) 6.570e+14 -0.680 0.000 +C2H5(27)+CH3(14)=CH4(16)+C2H4(26) 6.570e+14 -0.680 0.000 -! Reaction index: Chemkin #289; RMG #784 +! Reaction index: Chemkin #311; RMG #904 ! Template reaction: H_Abstraction ! Flux pairs: CH3(14), CH4(16); HCCOH(30), HCCO(23); -! Exact match found for rate rule (O/H/OneDeC;C_methyl) +! Exact match found for rate rule [O/H/OneDeC;C_methyl] ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in H_Abstraction, the other was just an estimate. ! dHrxn(298 K) = -106.19 kJ/mol, dGrxn(298 K) = -104.01 kJ/mol -CH3(14)+HCCOH(30)=CH4(16)+HCCO(23) 8.200e+05 1.870 6.620 +HCCOH(30)+CH3(14)=CH4(16)+HCCO(23) 8.200e+05 1.870 6.620 -! Reaction index: Chemkin #290; RMG #785 +! Reaction index: Chemkin #312; RMG #905 ! Template reaction: Disproportionation ! Flux pairs: CH3(14), CH4(16); CH2CHO(31), CH2CO(25); -! Average of (C_methyl;Cdpri_Csrad) -! Estimated using template (C_methyl;Cdpri_Rrad) for rate rule (C_methyl;Cdpri_Orad) -CH3(14)+CH2CHO(31)=CH4(16)+CH2CO(25) 3.010e+12 0.000 6.000 +! Average of [C_methyl;Cdpri_Csrad] +! Estimated using template [C_methyl;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad] +CH2CHO(31)+CH3(14)=CH4(16)+CH2CO(25) 3.010e+12 0.000 6.000 -! Reaction index: Chemkin #291; RMG #801 +! Reaction index: Chemkin #313; RMG #921 ! Template reaction: H_Abstraction ! Flux pairs: CH3(14), CH4(16); CH3CHO(32), CH2CHO(31); -! Average of (C/H3/Ct;C_methyl + C/H3/Cb;C_methyl + C/H3/Cd;C_methyl + C/H3/CS;C_methyl) -! Estimated using template (C/H3/OneDe;C_methyl) for rate rule (C/H3/CO;C_methyl) +! Average of [C/H3/Ct;C_methyl + C/H3/Cb;C_methyl + C/H3/Cd;C_methyl + C/H3/CS;C_methyl] +! Estimated using template [C/H3/OneDe;C_methyl] for rate rule [C/H3/CO;C_methyl] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -30.29 kJ/mol, dGrxn(298 K) = -26.27 kJ/mol -CH3(14)+CH3CHO(32)=CH4(16)+CH2CHO(31) 8.865e-03 4.340 4.850 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -67.54 kJ/mol, dGrxn(298 K) = -61.48 kJ/mol +CH3CHO(32)+CH3(14)=CH4(16)+CH2CHO(31) 8.865e-03 4.340 4.850 -! Reaction index: Chemkin #292; RMG #822 +! Reaction index: Chemkin #314; RMG #944 ! Template reaction: Disproportionation ! Flux pairs: CH2OH(18), CH3OH(20); CH3O(19), CH2O(15); -! Average of (C_rad/H2/O;Cmethyl_Csrad) -! Estimated using template (C_rad/H2/O;Cmethyl_Rrad) for rate rule (C_rad/H2/O;Cmethyl_Orad) +! Average of [C_rad/H2/O;Cmethyl_Csrad] +! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Multiplied by reaction path degeneracy 4 -CH3O(19)+CH2OH(18)=CH2O(15)+CH3OH(20) 1.156e+13 0.000 0.000 +CH2OH(18)+CH3O(19)=CH3OH(20)+CH2O(15) 1.156e+13 0.000 0.000 + +! Reaction index: Chemkin #315; RMG #945 +! Template reaction: Disproportionation +! Flux pairs: CH3O(19), CH3OH(20); CH3O(19), CH2O(15); +! Average of [Average of [O_rad/NonDeC;O_Csrad]] +! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] +! Multiplied by reaction path degeneracy 6 +CH3O(19)+CH3O(19)=CH3OH(20)+CH2O(15) 1.446e+14 0.000 0.000 -! Reaction index: Chemkin #293; RMG #823 +! Reaction index: Chemkin #316; RMG #946 ! Template reaction: Disproportionation ! Flux pairs: CH2OH(18), CH3OH(20); CH2OH(18), CH2O(15); -! Exact match found for rate rule (C_rad/H2/O;O_Csrad) -CH2OH(18)+CH2OH(18)=CH2O(15)+CH3OH(20) 4.820e+12 0.000 0.000 +! Exact match found for rate rule [C_rad/H2/O;O_Csrad] +! Multiplied by reaction path degeneracy 2 +CH2OH(18)+CH2OH(18)=CH3OH(20)+CH2O(15) 9.640e+12 0.000 0.000 + +! Reaction index: Chemkin #317; RMG #951 +! Template reaction: Disproportionation +! Flux pairs: C2H(21), C2H2(22); CH3O(19), CH2O(15); +! Average of [Ct_rad/Ct;Cmethyl_Csrad] +! Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Orad] +! Multiplied by reaction path degeneracy 3 +CH3O(19)+C2H(21)=C2H2(22)+CH2O(15) 1.083e+13 0.000 0.000 -! Reaction index: Chemkin #294; RMG #849 +! Reaction index: Chemkin #318; RMG #952 +! Template reaction: Disproportionation +! Flux pairs: C2H(21), C2H2(22); CH2OH(18), CH2O(15); +! Matched reaction 1 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training +CH2OH(18)+C2H(21)=C2H2(22)+CH2O(15) 3.610e+13 0.000 0.000 + +! Reaction index: Chemkin #319; RMG #976 ! Template reaction: Disproportionation ! Flux pairs: HCCO(23), CH2CO(25); CH3O(19), CH2O(15); -! Average of (Cd_pri_rad;Cmethyl_Csrad) -! Estimated using template (Cd_pri_rad;Cmethyl_Rrad) for rate rule (Cd_pri_rad;Cmethyl_Orad) +! Average of [Cd_pri_rad;Cmethyl_Csrad] +! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] ! Multiplied by reaction path degeneracy 3 -CH3O(19)+HCCO(23)=CH2O(15)+CH2CO(25) 4.560e+14 -0.700 0.000 +CH3O(19)+HCCO(23)=CH2CO(25)+CH2O(15) 4.560e+14 -0.700 0.000 -! Reaction index: Chemkin #295; RMG #850 +! Reaction index: Chemkin #320; RMG #977 ! Template reaction: Disproportionation ! Flux pairs: HCCO(23), CH2CO(25); CH2OH(18), CH2O(15); -! Exact match found for rate rule (Cd_pri_rad;O_Csrad) -CH2OH(18)+HCCO(23)=CH2O(15)+CH2CO(25) 3.010e+13 0.000 0.000 +! Exact match found for rate rule [Cd_pri_rad;O_Csrad] +CH2OH(18)+HCCO(23)=CH2CO(25)+CH2O(15) 3.010e+13 0.000 0.000 -! Reaction index: Chemkin #296; RMG #859 +! Reaction index: Chemkin #321; RMG #986 ! Template reaction: Disproportionation ! Flux pairs: C2H3(24), C2H4(26); CH3O(19), CH2O(15); -! Average of (Cd_pri_rad;Cmethyl_Csrad) -! Estimated using template (Cd_pri_rad;Cmethyl_Rrad) for rate rule (Cd_pri_rad;Cmethyl_Orad) +! Average of [Cd_pri_rad;Cmethyl_Csrad] +! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] ! Multiplied by reaction path degeneracy 3 -CH3O(19)+C2H3(24)=CH2O(15)+C2H4(26) 4.560e+14 -0.700 0.000 +CH3O(19)+C2H3(24)=C2H4(26)+CH2O(15) 4.560e+14 -0.700 0.000 -! Reaction index: Chemkin #297; RMG #860 +! Reaction index: Chemkin #322; RMG #987 ! Template reaction: Disproportionation ! Flux pairs: C2H3(24), C2H4(26); CH2OH(18), CH2O(15); -! Exact match found for rate rule (Cd_pri_rad;O_Csrad) -CH2OH(18)+C2H3(24)=CH2O(15)+C2H4(26) 3.010e+13 0.000 0.000 +! Exact match found for rate rule [Cd_pri_rad;O_Csrad] +CH2OH(18)+C2H3(24)=C2H4(26)+CH2O(15) 3.010e+13 0.000 0.000 + +! Reaction index: Chemkin #323; RMG #1000 +! Template reaction: Disproportionation +! Flux pairs: HCCO(23), HCCOH(30); CH3O(19), CH2O(15); +! Average of [Average of [Average of [O_pri_rad;Cmethyl_Csrad + O_pri_rad;Cmethyl_Nrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of +! [O_pri_rad;Cmethyl_Nrad]] + Average of [Average of [Average of [O_rad/NonDeC;O_Csrad]] + Average of [Average of [O_rad/NonDeO;O_Csrad + +! O_rad/NonDeO;O_Nrad] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of +! [O_rad/NonDeN;O_Orad]] + Average of [Average of [O_rad/NonDeC;O_Csrad] + Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of +! [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad] + Average of [O_rad/NonDeN;O_Orad] + Average of +! [O_rad/NonDeO;O_Nrad]] + Average of [Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of +! [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]]]] +! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] +! Multiplied by reaction path degeneracy 3 +CH3O(19)+HCCO(23)=HCCOH(30)+CH2O(15) 1.470e+09 1.397 -0.831 + +! Reaction index: Chemkin #324; RMG #1002 +! Template reaction: Disproportionation +! Flux pairs: HCCO(23), HCCOH(30); CH2OH(18), CH2O(15); +! Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad] +! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] +CH2OH(18)+HCCO(23)=HCCOH(30)+CH2O(15) 1.708e+13 0.000 0.000 -! Reaction index: Chemkin #298; RMG #898 +! Reaction index: Chemkin #325; RMG #1031 ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(31), CH3CHO(32); CH3O(19), CH2O(15); -! Average of (Average of (C_rad/H2/Cs;Cmethyl_Csrad) + Average of (C_rad/H2/Cd;Cmethyl_Csrad) + Average of (C_rad/H2/O;Cmethyl_Csrad) + Average of -! (C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad)) -! Estimated using template (C_pri_rad;Cmethyl_Rrad) for rate rule (C_rad/H2/CO;Cmethyl_Orad) +! Average of [Average of [C_rad/H2/Cs;Cmethyl_Csrad] + Average of [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of +! [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad]] +! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad] ! Multiplied by reaction path degeneracy 3 -CH3O(19)+CH2CHO(31)=CH2O(15)+CH3CHO(32) 3.451e+13 -0.233 -0.043 +CH3O(19)+CH2CHO(31)=CH3CHO(32)+CH2O(15) 3.451e+13 -0.233 -0.043 -! Reaction index: Chemkin #299; RMG #899 +! Reaction index: Chemkin #326; RMG #1033 ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(31), CH3CHO(32); CH2OH(18), CH2O(15); -! Average of (C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad) -! Estimated using template (C_pri_rad;O_Csrad) for rate rule (C_rad/H2/CO;O_Csrad) -CH2OH(18)+CH2CHO(31)=CH2O(15)+CH3CHO(32) 5.946e+12 0.000 0.000 +! Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] +! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] +CH2OH(18)+CH2CHO(31)=CH3CHO(32)+CH2O(15) 5.946e+12 0.000 0.000 -! Reaction index: Chemkin #300; RMG #910 +! Reaction index: Chemkin #327; RMG #1045 ! Template reaction: Disproportionation ! Flux pairs: C2H5(27), ethane(1); CH3O(19), CH2O(15); -! Average of (C_rad/H2/Cs;Cmethyl_Csrad) -! Estimated using template (C_rad/H2/Cs;Cmethyl_Rrad) for rate rule (C_rad/H2/Cs;Cmethyl_Orad) +! Average of [C_rad/H2/Cs;Cmethyl_Csrad] +! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Orad] ! Multiplied by reaction path degeneracy 3 -CH3O(19)+C2H5(27)=CH2O(15)+ethane(1) 6.900e+13 -0.350 0.000 +CH3O(19)+C2H5(27)=ethane(1)+CH2O(15) 6.900e+13 -0.350 0.000 -! Reaction index: Chemkin #301; RMG #911 +! Reaction index: Chemkin #328; RMG #1046 ! Template reaction: Disproportionation ! Flux pairs: C2H5(27), ethane(1); CH2OH(18), CH2O(15); -! Exact match found for rate rule (C_rad/H2/Cs;O_Csrad) -CH2OH(18)+C2H5(27)=CH2O(15)+ethane(1) 2.410e+12 0.000 0.000 +! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] +CH2OH(18)+C2H5(27)=ethane(1)+CH2O(15) 2.410e+12 0.000 0.000 -! Reaction index: Chemkin #302; RMG #1036 +! Reaction index: Chemkin #329; RMG #1189 ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(20), CH2OH(18); CH3O(19), CH3OH(20); -! Average of (C/H3/Cs;O_rad/NonDeC + Average of (Average of (Average of (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2) + Average of -! (C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2) + Average of (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2)) + Average of -! (Average of (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2))) + Average of (Average of -! (C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2) + Average of (Average of (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2)))) -! Estimated using template (C_pri;O_rad/NonDeC) for rate rule (C/H3/O;O_rad/NonDeC) +! Average of [C/H3/Cs;O_rad/NonDeC + Average of [Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of +! [C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]] + Average of +! [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]] + Average of [Average of +! [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]] +! Estimated using template [C_pri;O_rad/NonDeC] for rate rule [C/H3/O;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -32.47 kJ/mol, dGrxn(298 K) = -32.95 kJ/mol CH3O(19)+CH3OH(20)=CH2OH(18)+CH3OH(20) 2.393e+03 2.663 3.538 -! Reaction index: Chemkin #303; RMG #1037 -! Template reaction: Disproportionation -! Flux pairs: CH2OH(18), CH2O(15); C2H(21), C2H2(22); -! Matched reaction 1 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training -CH2OH(18)+C2H(21)=CH2O(15)+C2H2(22) 3.610e+13 0.000 0.000 - -! Reaction index: Chemkin #304; RMG #1041 +! Reaction index: Chemkin #330; RMG #1194 ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(20), CH2OH(18); C2H(21), C2H2(22); -! Average of (C/H3/Cs;Ct_rad) -! Estimated using template (C_pri;Ct_rad) for rate rule (C/H3/O;Ct_rad/Ct) +! Average of [C/H3/Cs;Ct_rad] +! Estimated using template [C_pri;Ct_rad] for rate rule [C/H3/O;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -151.42 kJ/mol, dGrxn(298 K) = -148.19 kJ/mol CH3OH(20)+C2H(21)=CH2OH(18)+C2H2(22) 1.806e+12 0.000 0.000 -! Reaction index: Chemkin #305; RMG #1045 -! Template reaction: Disproportionation -! Flux pairs: CH2OH(18), CH2O(15); HCCO(23), HCCOH(30); -! Average of (O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad) -! Estimated using template (O_sec_rad;O_Csrad) for rate rule (O_rad/OneDe;O_Csrad) -CH2OH(18)+HCCO(23)=CH2O(15)+HCCOH(30) 1.708e+13 0.000 0.000 - -! Reaction index: Chemkin #306; RMG #1049 +! Reaction index: Chemkin #331; RMG #1204 ! Template reaction: Disproportionation ! Flux pairs: CH2OH(18), CH3OH(20); C2H3(24), C2H2(22); -! Average of (Average of (Average of (C_methyl;Cds/H2_d_N3rad + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)))) + Average of (Average of -! (C_methyl;Cds/H2_d_N3rad + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of -! (Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O))))) -! Estimated using template (Cs_rad;CH_d_Rrad) for rate rule (C_rad/H2/O;Cd_Cdrad) +! Average of [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + +! Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of +! [C_methyl;Cds/H2_d_N5ddrad/O]]]] +! Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] ! Multiplied by reaction path degeneracy 2 CH2OH(18)+C2H3(24)=CH3OH(20)+C2H2(22) 2.277e+06 1.870 -1.110 -! Reaction index: Chemkin #307; RMG #1055 +! Reaction index: Chemkin #332; RMG #1213 ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(20), CH2OH(18); HCCO(23), CH2CO(25); -! Average of (C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of (C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H + C/H3/Cd;Cd_Cdd_rad/H + -! C/H3/CS;Cd_Cdd_rad/H)) -! Estimated using template (C_pri;Cd_Cdd_rad/H) for rate rule (C/H3/O;Cd_Cdd_rad/H) +! Average of [C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of [C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H + C/H3/Cd;Cd_Cdd_rad/H + +! C/H3/CS;Cd_Cdd_rad/H]] +! Estimated using template [C_pri;Cd_Cdd_rad/H] for rate rule [C/H3/O;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -61.46 kJ/mol, dGrxn(298 K) = -59.13 kJ/mol CH3OH(20)+HCCO(23)=CH2OH(18)+CH2CO(25) 1.431e-02 4.340 14.033 -! Reaction index: Chemkin #308; RMG #1057 +! Reaction index: Chemkin #333; RMG #1216 ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(20), CH2OH(18); C2H3(24), C2H4(26); -! Average of (C/H3/Cs;Cd_Cd\H2_pri_rad) -! Estimated using template (C_pri;Cd_Cd\H2_pri_rad) for rate rule (C/H3/O;Cd_Cd\H2_pri_rad) +! Average of [C/H3/Cs;Cd_Cd\H2_pri_rad] +! Estimated using template [C_pri;Cd_Cd\H2_pri_rad] for rate rule [C/H3/O;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -61.46 kJ/mol, dGrxn(298 K) = -57.41 kJ/mol CH3OH(20)+C2H3(24)=CH2OH(18)+C2H4(26) 5.400e-04 4.550 3.500 -! Reaction index: Chemkin #309; RMG #1058 +! Reaction index: Chemkin #334; RMG #1217 ! Template reaction: Disproportionation ! Flux pairs: CH2OH(18), CH3OH(20); C2H5(27), C2H4(26); -! Exact match found for rate rule (C_rad/H2/O;Cmethyl_Csrad) +! Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH2OH(18)+C2H5(27)=CH3OH(20)+C2H4(26) 8.670e+12 0.000 0.000 -! Reaction index: Chemkin #310; RMG #1063 +! Reaction index: Chemkin #335; RMG #1224 ! Template reaction: H_Abstraction ! Flux pairs: CH2OH(18), CH3OH(20); HCCOH(30), HCCO(23); -! Average of (O/H/OneDe;C_rad/H2/Ct) -! Estimated using template (O/H/OneDe;C_pri_rad) for rate rule (O/H/OneDeC;C_rad/H2/O) +! Average of [O/H/OneDe;C_rad/H2/Ct] +! Estimated using template [O/H/OneDe;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/O] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -71.46 kJ/mol, dGrxn(298 K) = -70.53 kJ/mol CH2OH(18)+HCCOH(30)=CH3OH(20)+HCCO(23) 6.500e-03 4.245 7.200 -! Reaction index: Chemkin #311; RMG #1064 +! Reaction index: Chemkin #336; RMG #1225 ! Template reaction: Disproportionation ! Flux pairs: CH2OH(18), CH3OH(20); CH2CHO(31), CH2CO(25); -! Average of (Average of (C_rad/H2/Cs;Cdpri_Csrad) + Average of (C_rad/H2/Cd;Cdpri_Csrad) + Average of (C_rad/H2/Cs;Cdpri_Csrad + -! C_rad/H2/Cd;Cdpri_Csrad)) -! Estimated using template (C_pri_rad;Cdpri_Rrad) for rate rule (C_rad/H2/O;Cdpri_Orad) +! Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cs;Cdpri_Csrad + +! C_rad/H2/Cd;Cdpri_Csrad]] +! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] CH2OH(18)+CH2CHO(31)=CH3OH(20)+CH2CO(25) 2.851e+11 0.000 6.000 -! Reaction index: Chemkin #312; RMG #1075 -! Template reaction: H_Abstraction -! Flux pairs: CH3OH(20), CH2OH(18); CH2CHO(31), CH3CHO(32); -! Average of (Average of (Average of (Average of (C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O)) + C/H3/Cs;C_rad/H2/Cs + C/H3/Cs;C_rad/H2/Ct + C/H3/Cs;C_rad/H2/Cb + -! C/H3/Cs;C_rad/H2/S + C/H3/Cs;C_rad/H2/Cd + C/H3/Cs;C_rad/H2/CS) + Average of (C/H3/S;C_rad/H2/Cs + C/H3/S;C_rad/H2/Ct + C/H3/S;C_rad/H2/Cb + -! C/H3/S;C_rad/H2/S + C/H3/S;C_rad/H2/Cd + C/H3/S;C_rad/H2/CS) + Average of (Average of (C/H3/Ct;C_rad/H2/Cs + C/H3/Ct;C_rad/H2/Ct + C/H3/Ct;C_rad/H2/Cb -! + C/H3/Ct;C_rad/H2/S + C/H3/Ct;C_rad/H2/Cd + C/H3/Ct;C_rad/H2/CS) + Average of (C/H3/Cb;C_rad/H2/Cs + C/H3/Cb;C_rad/H2/Ct + C/H3/Cb;C_rad/H2/Cb + -! C/H3/Cb;C_rad/H2/S + C/H3/Cb;C_rad/H2/Cd + C/H3/Cb;C_rad/H2/CS) + Average of (Average of (Average of (C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O)) + -! Average of (Average of (C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O)) + C/H3/Cd;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Ct + C/H3/Cd;C_rad/H2/Cb + -! C/H3/Cd;C_rad/H2/S + C/H3/Cd;C_rad/H2/Cd + C/H3/Cd;C_rad/H2/CS) + Average of (C/H3/CS;C_rad/H2/Cs + C/H3/CS;C_rad/H2/Ct + C/H3/CS;C_rad/H2/Cb + -! C/H3/CS;C_rad/H2/S + C/H3/CS;C_rad/H2/Cd + C/H3/CS;C_rad/H2/CS) + Average of (C/H3/Ct;C_rad/H2/Cs + C/H3/Cb;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Cs + -! C/H3/CS;C_rad/H2/Cs + Average of (Average of (C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O))) + Average of -! (C/H3/Ct;C_rad/H2/Ct + C/H3/Cb;C_rad/H2/Ct + C/H3/Cd;C_rad/H2/Ct + C/H3/CS;C_rad/H2/Ct) + Average of (C/H3/Ct;C_rad/H2/Cb + C/H3/Cb;C_rad/H2/Cb + -! C/H3/Cd;C_rad/H2/Cb + C/H3/CS;C_rad/H2/Cb) + Average of (C/H3/Ct;C_rad/H2/S + C/H3/Cb;C_rad/H2/S + C/H3/Cd;C_rad/H2/S + C/H3/CS;C_rad/H2/S) + Average -! of (C/H3/Ct;C_rad/H2/Cd + C/H3/Cb;C_rad/H2/Cd + C/H3/Cd;C_rad/H2/Cd + C/H3/CS;C_rad/H2/Cd) + Average of (C/H3/Ct;C_rad/H2/CS + C/H3/Cb;C_rad/H2/CS + -! C/H3/Cd;C_rad/H2/CS + C/H3/CS;C_rad/H2/CS)) + Average of (C/H3/Cs;C_rad/H2/Cs + C/H3/S;C_rad/H2/Cs + Average of (C/H3/Ct;C_rad/H2/Cs + -! C/H3/Cb;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Cs + C/H3/CS;C_rad/H2/Cs + Average of (Average of (C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + -! C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O))) + Average of (Average of (C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O) + Average of (Average of -! (C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O)))) + Average of (C/H3/Cs;C_rad/H2/Ct + C/H3/S;C_rad/H2/Ct + Average -! of (C/H3/Ct;C_rad/H2/Ct + C/H3/Cb;C_rad/H2/Ct + C/H3/Cd;C_rad/H2/Ct + C/H3/CS;C_rad/H2/Ct)) + Average of (C/H3/Cs;C_rad/H2/Cb + C/H3/S;C_rad/H2/Cb + -! Average of (C/H3/Ct;C_rad/H2/Cb + C/H3/Cb;C_rad/H2/Cb + C/H3/Cd;C_rad/H2/Cb + C/H3/CS;C_rad/H2/Cb)) + Average of (C/H3/Cs;C_rad/H2/S + -! C/H3/S;C_rad/H2/S + Average of (C/H3/Ct;C_rad/H2/S + C/H3/Cb;C_rad/H2/S + C/H3/Cd;C_rad/H2/S + C/H3/CS;C_rad/H2/S)) + Average of (C/H3/Cs;C_rad/H2/Cd -! + C/H3/S;C_rad/H2/Cd + Average of (C/H3/Ct;C_rad/H2/Cd + C/H3/Cb;C_rad/H2/Cd + C/H3/Cd;C_rad/H2/Cd + C/H3/CS;C_rad/H2/Cd)) + Average of -! (C/H3/Cs;C_rad/H2/CS + C/H3/S;C_rad/H2/CS + Average of (C/H3/Ct;C_rad/H2/CS + C/H3/Cb;C_rad/H2/CS + C/H3/Cd;C_rad/H2/CS + C/H3/CS;C_rad/H2/CS))) -! Estimated using template (C_pri;C_pri_rad) for rate rule (C/H3/O;C_rad/H2/CO) +! Reaction index: Chemkin #337; RMG #1241 +! Template reaction: H_Abstraction +! Flux pairs: CH2OH(18), CH3OH(20); CH3CHO(32), CH2CHO(31); +! Average of [Average of [C/H3/Ct;C_rad/H2/Cs + C/H3/Ct;C_rad/H2/Ct + C/H3/Ct;C_rad/H2/Cb + C/H3/Ct;C_rad/H2/S + C/H3/Ct;C_rad/H2/Cd + +! C/H3/Ct;C_rad/H2/CS] + Average of [C/H3/Cb;C_rad/H2/Cs + C/H3/Cb;C_rad/H2/Ct + C/H3/Cb;C_rad/H2/Cb + C/H3/Cb;C_rad/H2/S + C/H3/Cb;C_rad/H2/Cd + +! C/H3/Cb;C_rad/H2/CS] + Average of [Average of [Average of [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O]] + Average of [Average of +! [C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O]] + C/H3/Cd;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Ct + C/H3/Cd;C_rad/H2/Cb + C/H3/Cd;C_rad/H2/S + C/H3/Cd;C_rad/H2/Cd +! + C/H3/Cd;C_rad/H2/CS] + Average of [C/H3/CS;C_rad/H2/Cs + C/H3/CS;C_rad/H2/Ct + C/H3/CS;C_rad/H2/Cb + C/H3/CS;C_rad/H2/S + C/H3/CS;C_rad/H2/Cd + +! C/H3/CS;C_rad/H2/CS] + Average of [C/H3/Ct;C_rad/H2/Cs + C/H3/Cb;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Cs + C/H3/CS;C_rad/H2/Cs + Average of [Average of +! [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O]]] + Average of [C/H3/Ct;C_rad/H2/Ct + C/H3/Cb;C_rad/H2/Ct + +! C/H3/Cd;C_rad/H2/Ct + C/H3/CS;C_rad/H2/Ct] + Average of [C/H3/Ct;C_rad/H2/Cb + C/H3/Cb;C_rad/H2/Cb + C/H3/Cd;C_rad/H2/Cb + C/H3/CS;C_rad/H2/Cb] + +! Average of [C/H3/Ct;C_rad/H2/S + C/H3/Cb;C_rad/H2/S + C/H3/Cd;C_rad/H2/S + C/H3/CS;C_rad/H2/S] + Average of [C/H3/Ct;C_rad/H2/Cd + C/H3/Cb;C_rad/H2/Cd +! + C/H3/Cd;C_rad/H2/Cd + C/H3/CS;C_rad/H2/Cd] + Average of [C/H3/Ct;C_rad/H2/CS + C/H3/Cb;C_rad/H2/CS + C/H3/Cd;C_rad/H2/CS + C/H3/CS;C_rad/H2/CS]] +! Estimated using template [C/H3/OneDe;C_pri_rad] for rate rule [C/H3/CO;C_rad/H2/O] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -4.44 kJ/mol, dGrxn(298 K) = -7.21 kJ/mol -CH2CHO(31)+CH3OH(20)=CH2OH(18)+CH3CHO(32) 4.089e-03 4.380 13.198 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -32.81 kJ/mol, dGrxn(298 K) = -28.01 kJ/mol +CH2OH(18)+CH3CHO(32)=CH3OH(20)+CH2CHO(31) 2.864e-03 4.362 11.320 -! Reaction index: Chemkin #313; RMG #1079 +! Reaction index: Chemkin #338; RMG #1245 ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(20), CH2OH(18); C2H5(27), ethane(1); -! Average of (C/H3/Cs;C_rad/H2/Cs + C/H3/S;C_rad/H2/Cs + Average of (C/H3/Ct;C_rad/H2/Cs + C/H3/Cb;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Cs + -! C/H3/CS;C_rad/H2/Cs + Average of (Average of (C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O))) + Average of (Average -! of (C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O) + Average of (Average of (C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O)))) -! Estimated using template (C_pri;C_rad/H2/Cs) for rate rule (C/H3/O;C_rad/H2/Cs\H3) +! Average of [C/H3/Cs;C_rad/H2/Cs + C/H3/S;C_rad/H2/Cs + Average of [C/H3/Ct;C_rad/H2/Cs + C/H3/Cb;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Cs + +! C/H3/CS;C_rad/H2/Cs + Average of [Average of [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O]]] + Average of [Average +! of [C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O] + Average of [Average of [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O]]]] +! Estimated using template [C_pri;C_rad/H2/Cs] for rate rule [C/H3/O;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -19.20 kJ/mol, dGrxn(298 K) = -14.35 kJ/mol -C2H5(27)+CH3OH(20)=CH2OH(18)+ethane(1) 3.983e-04 4.542 6.707 - -! Reaction index: Chemkin #314; RMG #1080 -! Template reaction: Disproportionation -! Flux pairs: CH3O(19), CH3OH(20); CH3O(19), CH2O(15); -! Average of (Average of (O_rad/NonDeC;O_Csrad)) -! Estimated using template (O_rad/NonDeC;XH_s_Rrad) for rate rule (O_rad/NonDeC;Cmethyl_Orad) -! Multiplied by reaction path degeneracy 3 -CH3O(19)+CH3O(19)=CH2O(15)+CH3OH(20) 7.230e+13 0.000 0.000 - -! Reaction index: Chemkin #315; RMG #1083 -! Template reaction: Disproportionation -! Flux pairs: CH3O(19), CH2O(15); C2H(21), C2H2(22); -! Average of (Ct_rad/Ct;Cmethyl_Csrad) -! Estimated using template (Ct_rad/Ct;Cmethyl_Rrad) for rate rule (Ct_rad/Ct;Cmethyl_Orad) -! Multiplied by reaction path degeneracy 3 -CH3O(19)+C2H(21)=CH2O(15)+C2H2(22) 1.083e+13 0.000 0.000 +CH3OH(20)+C2H5(27)=ethane(1)+CH2OH(18) 3.983e-04 4.542 6.707 -! Reaction index: Chemkin #316; RMG #1089 +! Reaction index: Chemkin #339; RMG #1253 ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(20), CH3O(19); C2H(21), C2H2(22); -! Estimated using template (O/H/NonDeC;Ct_rad) for rate rule (O/H/NonDeC;Ct_rad/Ct) +! Estimated using template [O/H/NonDeC;Ct_rad] for rate rule [O/H/NonDeC;Ct_rad/Ct] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -118.95 kJ/mol, dGrxn(298 K) = -115.24 kJ/mol CH3OH(20)+C2H(21)=CH3O(19)+C2H2(22) 1.210e+12 0.000 0.000 -! Reaction index: Chemkin #317; RMG #1096 -! Template reaction: Disproportionation -! Flux pairs: CH3O(19), CH2O(15); HCCO(23), HCCOH(30); -! Average of (Average of (Average of (O_pri_rad;Cmethyl_Csrad + O_pri_rad;Cmethyl_Nrad) + Average of (O_pri_rad;Cmethyl_Csrad) + Average of -! (O_pri_rad;Cmethyl_Nrad)) + Average of (Average of (Average of (O_rad/NonDeC;O_Csrad)) + Average of (Average of (O_rad/NonDeO;O_Csrad + -! O_rad/NonDeO;O_Nrad) + Average of (Average of (Average of (O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad)))) + Average of (Average of -! (O_rad/NonDeN;O_Orad)) + Average of (Average of (O_rad/NonDeC;O_Csrad) + Average of (O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad) + Average of -! (O_rad/NonDeN;O_Orad) + Average of (O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad) + Average of (O_rad/NonDeN;O_Orad) + Average of -! (O_rad/NonDeO;O_Nrad)) + Average of (Average of (Average of (Average of (O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad))) + Average of -! (Average of (Average of (O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad)) + Average of (Average of (O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad) + Average of (O_rad/NonDeO;N3s/H2_s_Orad) + Average of (O_rad/NonDeO;N3s/H2_s_Nrad)))))) -! Estimated using average of templates (O_rad;Cmethyl_Rrad) + (O_sec_rad;XH_s_Rrad) for rate rule (O_rad/OneDe;Cmethyl_Orad) -! Multiplied by reaction path degeneracy 3 -CH3O(19)+HCCO(23)=CH2O(15)+HCCOH(30) 1.470e+09 1.397 -0.831 - -! Reaction index: Chemkin #318; RMG #1102 +! Reaction index: Chemkin #340; RMG #1265 ! Template reaction: Disproportionation ! Flux pairs: CH3O(19), CH3OH(20); C2H3(24), C2H2(22); -! Average of (Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad))) -! Estimated using template (O_sec_rad;CH_d_Rrad) for rate rule (O_rad/NonDeC;Cd_Cdrad) +! Average of [Average of [O_rad/NonDeO;Cds/H2_d_N3rad] + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] +! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad] ! Multiplied by reaction path degeneracy 2 CH3O(19)+C2H3(24)=CH3OH(20)+C2H2(22) 2.800e+04 2.690 -1.610 -! Reaction index: Chemkin #319; RMG #1112 +! Reaction index: Chemkin #341; RMG #1275 ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(20), CH3O(19); HCCO(23), CH2CO(25); -! Average of (O/H/NonDeC;Cd_pri_rad) -! Estimated using template (O/H/NonDeC;Cd_rad) for rate rule (O/H/NonDeC;Cd_Cdd_rad/H) +! Average of [O/H/NonDeC;Cd_pri_rad] +! Estimated using template [O/H/NonDeC;Cd_rad] for rate rule [O/H/NonDeC;Cd_Cdd_rad/H] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -29.00 kJ/mol, dGrxn(298 K) = -26.18 kJ/mol CH3OH(20)+HCCO(23)=CH3O(19)+CH2CO(25) 1.440e+01 3.100 6.940 -! Reaction index: Chemkin #320; RMG #1115 +! Reaction index: Chemkin #342; RMG #1278 ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(20), CH3O(19); C2H3(24), C2H4(26); -! Estimated using template (O/H/NonDeC;Cd_pri_rad) for rate rule (O/H/NonDeC;Cd_Cd\H2_pri_rad) +! Estimated using template [O/H/NonDeC;Cd_pri_rad] for rate rule [O/H/NonDeC;Cd_Cd\H2_pri_rad] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -29.00 kJ/mol, dGrxn(298 K) = -24.46 kJ/mol CH3OH(20)+C2H3(24)=CH3O(19)+C2H4(26) 1.440e+01 3.100 6.940 -! Reaction index: Chemkin #321; RMG #1116 +! Reaction index: Chemkin #343; RMG #1279 ! Template reaction: Disproportionation ! Flux pairs: CH3O(19), CH3OH(20); C2H5(27), C2H4(26); -! Average of (Average of (O_pri_rad;Cmethyl_Csrad) + Average of (Average of (O_rad/NonDeC;O_Csrad))) -! Estimated using average of templates (O_rad;Cmethyl_Csrad) + (O_rad/NonDeC;XH_s_Rrad) for rate rule (O_rad/NonDeC;Cmethyl_Csrad) +! Average of [Average of [O_pri_rad;Cmethyl_Csrad] + Average of [Average of [O_rad/NonDeC;O_Csrad]]] +! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH3O(19)+C2H5(27)=CH3OH(20)+C2H4(26) 7.230e+13 0.000 0.000 -! Reaction index: Chemkin #322; RMG #1124 +! Reaction index: Chemkin #344; RMG #1288 ! Template reaction: H_Abstraction ! Flux pairs: CH3O(19), CH3OH(20); HCCOH(30), HCCO(23); -! Average of (O/H/OneDeC;O_pri_rad) -! Estimated using template (O/H/OneDeC;O_rad) for rate rule (O/H/OneDeC;O_rad/NonDeC) +! Average of [O/H/OneDeC;O_pri_rad] +! Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -103.93 kJ/mol, dGrxn(298 K) = -103.48 kJ/mol CH3O(19)+HCCOH(30)=CH3OH(20)+HCCO(23) 1.200e+06 2.000 -0.250 -! Reaction index: Chemkin #323; RMG #1125 +! Reaction index: Chemkin #345; RMG #1289 ! Template reaction: Disproportionation ! Flux pairs: CH3O(19), CH3OH(20); CH2CHO(31), CH2CO(25); -! Average of (Average of (O_rad/NonDeC;O_Csrad)) -! Estimated using template (O_rad/NonDeC;XH_s_Rrad) for rate rule (O_rad/NonDeC;Cdpri_Orad) +! Average of [Average of [O_rad/NonDeC;O_Csrad]] +! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad] CH3O(19)+CH2CHO(31)=CH3OH(20)+CH2CO(25) 2.410e+13 0.000 0.000 -! Reaction index: Chemkin #324; RMG #1143 +! Reaction index: Chemkin #346; RMG #1307 ! Template reaction: H_Abstraction ! Flux pairs: CH3O(19), CH3OH(20); CH3CHO(32), CH2CHO(31); -! Average of (Average of (Average of (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2) + Average of (C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2) + Average of -! (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2)) + Average of (Average of (C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + -! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2))) -! Estimated using template (C/H3/OneDe;O_rad/NonDeC) for rate rule (C/H3/CO;O_rad/NonDeC) +! Average of [Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of +! [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + +! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]] +! Estimated using template [C/H3/OneDe;O_rad/NonDeC] for rate rule [C/H3/CO;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -28.03 kJ/mol, dGrxn(298 K) = -25.74 kJ/mol -CH3O(19)+CH3CHO(32)=CH2CHO(31)+CH3OH(20) 7.902e-01 3.820 1.630 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -65.28 kJ/mol, dGrxn(298 K) = -60.95 kJ/mol +CH3O(19)+CH3CHO(32)=CH3OH(20)+CH2CHO(31) 7.902e-01 3.820 1.630 -! Reaction index: Chemkin #325; RMG #1147 +! Reaction index: Chemkin #347; RMG #1311 ! Template reaction: H_Abstraction ! Flux pairs: CH3O(19), CH3OH(20); ethane(1), C2H5(27); -! Average of (C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2) -! Estimated using an average for rate rule (C/H3/Cs\H3;O_rad/NonDeC) +! Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] +! Estimated using an average for rate rule [C/H3/Cs\H3;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 6 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -13.26 kJ/mol, dGrxn(298 K) = -18.60 kJ/mol -CH3O(19)+ethane(1)=C2H5(27)+CH3OH(20) 3.042e-02 4.520 2.340 +ethane(1)+CH3O(19)=CH3OH(20)+C2H5(27) 3.042e-02 4.520 2.340 -! Reaction index: Chemkin #326; RMG #1183 +! Reaction index: Chemkin #348; RMG #1359 ! Template reaction: Disproportionation ! Flux pairs: C2H(21), C2H2(22); C2H3(24), C2H2(22); -! Average of (Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)))) + Average of -! (Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad))) + Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O))) + Average -! of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (O_pri_rad;Cds/H2_d_N3rad + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of (O_pri_rad;Cds/H2_d_N5ddrad/O))))) + Average of (Average of (Average of (C_methyl;Cds/H2_d_N3rad + Average -! of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (C_methyl;Cds/H2_d_N3rad + Average of (Average of -! (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average -! of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O))))) + Average of (Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N3rad + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (NH2_rad;Cds/H2_d_N3rad + Average of -! (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (NH2_rad;Cds/H2_d_N3rad) + Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + -! Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))))) + Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N3rad + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (NH2_rad;Cds/H2_d_N3rad) + Average of (Average of -! (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))) + Average -! of (Average of (NH2_rad;Cds/H2_d_N3rad)) + Average of (Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average -! of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))))) + Average of (Average of (H_rad;Cds/H2_d_N3rad + Average -! of (Average of (H_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of (Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of -! (O_pri_rad;Cds/H2_d_N3rad + Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average -! of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (C_methyl;Cds/H2_d_N3rad + -! Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of (Average of -! (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O)))) + Average of -! (Average of (Average of (NH2_rad;Cds/H2_d_N3rad + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (NH2_rad;Cds/H2_d_N3rad) + -! Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (NH2_rad;Cds/H2_d_N3rad)) + Average of (Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average -! of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))))) + -! Average of (H_rad;Cds/H2_d_N3rad + Average of (Average of (H_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of (NH2_rad;Cds/H2_d_N3rad)) + H_rad;Cds/H2_d_N3rad) + -! Average of (Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average -! of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))) + -! Average of (Average of (H_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of -! (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (H_rad;Cds/H2_d_N5ddrad/O) + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of -! (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + H_rad;Cds/H2_d_N5ddrad/O))))) -! Estimated using template (Y_rad;CH_d_Rrad) for rate rule (Ct_rad/Ct;Cd_Cdrad) +! Average of [Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_pri_rad;Cds/H2_d_N3rad +! + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_rad/NonDeO;Cds/H2_d_N3rad] + Average of +! [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [Average of [Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]]] + Average of +! [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + Average of +! [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of +! [C_methyl;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N3rad + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] +! + Average of [NH2_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of +! [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + Average of [Average of +! [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of +! [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average +! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]]] + Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of +! [H_rad;Cds/H2_d_N3rad + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [C_methyl;Cds/H2_d_N3rad] + +! Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + H_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of +! [Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of +! [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [Average of +! [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average +! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + +! Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of +! [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average +! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [H_rad;Cds/H2_d_N5ddrad/O + Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + +! H_rad;Cds/H2_d_N5ddrad/O]]]] +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] ! Multiplied by reaction path degeneracy 2 -C2H(21)+C2H3(24)=C2H2(22)+C2H2(22) 6.447e+06 1.902 -1.131 +C2H(21)+C2H3(24)=C2H2(22)+C2H2(22) 1.803e+07 1.809 -1.075 -! Reaction index: Chemkin #327; RMG #1193 +! Reaction index: Chemkin #349; RMG #1369 ! Template reaction: H_Abstraction ! Flux pairs: C2H(21), C2H2(22); CH2CO(25), HCCO(23); -! Average of (Cd_Cdd/H2;H_rad + Average of (Average of (Average of (Average of (Average of (Cd_Cdd/H2;O_rad/Cd\H_Cd\H2))))) + Average of -! (Cd_Cdd/H2;Cd_pri_rad + Average of (Cd_Cdd/H2;Cd_rad/NonDeC + Cd_Cdd/H2;Cd_rad/NonDeS + Average of (Cd_Cdd/H2;Cd_rad/Ct + Cd_Cdd/H2;Cd_rad/Cd + -! Cd_Cdd/H2;Cd_rad/CS)) + Average of (Cd_Cdd/H2;Cd_Cdd_rad/H)) + Cd_Cdd/H2;Cb_rad + Average of (Cd_Cdd/H2;CS_pri_rad + Average of (Average of -! (Cd_Cdd/H2;CS_rad/Cs + Cd_Cdd/H2;CS_rad/S) + Average of (Cd_Cdd/H2;CS_rad/Ct + Cd_Cdd/H2;CS_rad/Cd))) + Average of (Cd_Cdd/H2;C_methyl + Average of -! (Cd_Cdd/H2;C_rad/H2/Cs + Cd_Cdd/H2;C_rad/H2/Ct + Cd_Cdd/H2;C_rad/H2/Cb + Cd_Cdd/H2;C_rad/H2/S + Cd_Cdd/H2;C_rad/H2/Cd + Cd_Cdd/H2;C_rad/H2/CS) + -! Average of (Cd_Cdd/H2;C_rad/H/NonDeC + Average of (Cd_Cdd/H2;C_rad/H/CsS) + Average of (Average of (Cd_Cdd/H2;C_rad/H/CtCs + Cd_Cdd/H2;C_rad/H/CbCs + -! Cd_Cdd/H2;C_rad/H/CdCs + Cd_Cdd/H2;C_rad/H/CSCs) + Average of (Cd_Cdd/H2;C_rad/H/CtS + Cd_Cdd/H2;C_rad/H/CbS + Cd_Cdd/H2;C_rad/H/CdS + -! Cd_Cdd/H2;C_rad/H/CSS)) + Average of (Cd_Cdd/H2;C_rad/H/CtCt + Cd_Cdd/H2;C_rad/H/CdCd)) + Average of (Average of (Cd_Cdd/H2;C_rad/Cs3 + Average of -! (Cd_Cdd/H2;C_rad/Cs2S)) + Average of (Average of (Cd_Cdd/H2;C_rad/CtCs2 + Cd_Cdd/H2;C_rad/CbCs2 + Cd_Cdd/H2;C_rad/CdCs2 + Cd_Cdd/H2;C_rad/CSCs2) + -! Average of (Cd_Cdd/H2;C_rad/CtCsS + Cd_Cdd/H2;C_rad/CbCsS + Cd_Cdd/H2;C_rad/CdCsS + Cd_Cdd/H2;C_rad/CSCsS)) + Average of (Average of -! (Cd_Cdd/H2;C_rad/CtCtCs + Cd_Cdd/H2;C_rad/CdCdCs))))) -! Estimated using template (Cd_Cdd/H2;Y_rad) for rate rule (Cd_Cdd/H2;Ct_rad/Ct) +! Average of [Cd_Cdd/H2;H_rad + Average of [Average of [Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]]]] + Average of +! [Cd_Cdd/H2;Cd_pri_rad + Average of [Cd_Cdd/H2;Cd_rad/NonDeC + Cd_Cdd/H2;Cd_rad/NonDeS + Average of [Cd_Cdd/H2;Cd_rad/Ct + Cd_Cdd/H2;Cd_rad/Cd + +! Cd_Cdd/H2;Cd_rad/CS]] + Average of [Cd_Cdd/H2;Cd_Cdd_rad/H]] + Cd_Cdd/H2;Cb_rad + Average of [Cd_Cdd/H2;CS_pri_rad + Average of [Average of +! [Cd_Cdd/H2;CS_rad/Cs + Cd_Cdd/H2;CS_rad/S] + Average of [Cd_Cdd/H2;CS_rad/Ct + Cd_Cdd/H2;CS_rad/Cd]]] + Average of [Cd_Cdd/H2;C_methyl + Average of +! [Cd_Cdd/H2;C_rad/H2/Cs + Cd_Cdd/H2;C_rad/H2/Ct + Cd_Cdd/H2;C_rad/H2/Cb + Cd_Cdd/H2;C_rad/H2/S + Cd_Cdd/H2;C_rad/H2/Cd + Cd_Cdd/H2;C_rad/H2/CS] + +! Average of [Cd_Cdd/H2;C_rad/H/NonDeC + Average of [Cd_Cdd/H2;C_rad/H/CsS] + Average of [Average of [Cd_Cdd/H2;C_rad/H/CtCs + Cd_Cdd/H2;C_rad/H/CbCs + +! Cd_Cdd/H2;C_rad/H/CdCs + Cd_Cdd/H2;C_rad/H/CSCs] + Average of [Cd_Cdd/H2;C_rad/H/CtS + Cd_Cdd/H2;C_rad/H/CbS + Cd_Cdd/H2;C_rad/H/CdS + +! Cd_Cdd/H2;C_rad/H/CSS]] + Average of [Cd_Cdd/H2;C_rad/H/CtCt + Cd_Cdd/H2;C_rad/H/CdCd]] + Average of [Average of [Cd_Cdd/H2;C_rad/Cs3 + Average of +! [Cd_Cdd/H2;C_rad/Cs2S]] + Average of [Average of [Cd_Cdd/H2;C_rad/CtCs2 + Cd_Cdd/H2;C_rad/CbCs2 + Cd_Cdd/H2;C_rad/CdCs2 + Cd_Cdd/H2;C_rad/CSCs2] + +! Average of [Cd_Cdd/H2;C_rad/CtCsS + Cd_Cdd/H2;C_rad/CbCsS + Cd_Cdd/H2;C_rad/CdCsS + Cd_Cdd/H2;C_rad/CSCsS]] + Average of [Average of +! [Cd_Cdd/H2;C_rad/CtCtCs + Cd_Cdd/H2;C_rad/CdCdCs]]]]] +! Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -89.96 kJ/mol, dGrxn(298 K) = -89.06 kJ/mol C2H(21)+CH2CO(25)=C2H2(22)+HCCO(23) 9.074e-02 4.343 7.451 -! Reaction index: Chemkin #328; RMG #1196 +! Reaction index: Chemkin #350; RMG #1372 ! Template reaction: H_Abstraction ! Flux pairs: C2H(21), C2H2(22); C2H4(26), C2H3(24); -! Average of (Average of (Average of (Cd/H/NonDeC;Ct_rad)) + Average of (Average of (Cd/H2/NonDeN;H_rad + Average of (Cd/H2/NonDeN;O_pri_rad) + Average -! of (Cd/H2/NonDeN;C_methyl) + Average of (Average of (Cd/H2/NonDeN;NH2_rad))) + Cd_pri;H_rad + Average of (Cd_pri;O2b) + Average of (Average of -! (Cd/H2/NonDeN;O_pri_rad) + Cd_pri;O_pri_rad) + Average of (Cd_pri;Cd_pri_rad + Average of (Cd_pri;Cd_rad/NonDeC + Cd_pri;Cd_rad/NonDeS + Average of -! (Cd_pri;Cd_rad/Ct + Cd_pri;Cd_rad/Cd + Cd_pri;Cd_rad/CS)) + Average of (Cd_pri;Cd_Cdd_rad/H)) + Cd_pri;Cb_rad + Average of (Cd_pri;CS_pri_rad + -! Average of (Average of (Cd_pri;CS_rad/Cs + Cd_pri;CS_rad/S) + Average of (Cd_pri;CS_rad/Ct + Cd_pri;CS_rad/Cd))) + Average of (Average of -! (Cd/H2/NonDeN;C_methyl) + Cd_pri;C_methyl + Average of (Cd_pri;C_rad/H2/Cs + Cd_pri;C_rad/H2/Ct + Cd_pri;C_rad/H2/Cb + Cd_pri;C_rad/H2/S + -! Cd_pri;C_rad/H2/Cd + Cd_pri;C_rad/H2/CS) + Average of (Cd_pri;C_rad/H/NonDeC + Average of (Cd_pri;C_rad/H/CsS) + Average of (Average of -! (Cd_pri;C_rad/H/CtCs + Cd_pri;C_rad/H/CbCs + Cd_pri;C_rad/H/CdCs + Cd_pri;C_rad/H/CSCs) + Average of (Cd_pri;C_rad/H/CtS + Cd_pri;C_rad/H/CbS + -! Cd_pri;C_rad/H/CdS + Cd_pri;C_rad/H/CSS)) + Average of (Cd_pri;C_rad/H/CtCt + Cd_pri;C_rad/H/CdCd)) + Average of (Average of (Cd_pri;C_rad/Cs3 + -! Average of (Cd_pri;C_rad/Cs2S)) + Average of (Average of (Cd_pri;C_rad/CtCs2 + Cd_pri;C_rad/CbCs2 + Cd_pri;C_rad/CdCs2 + Cd_pri;C_rad/CSCs2) + Average -! of (Cd_pri;C_rad/CtCsS + Cd_pri;C_rad/CbCsS + Cd_pri;C_rad/CdCsS + Cd_pri;C_rad/CSCsS)) + Average of (Average of (Cd_pri;C_rad/CtCtCs + -! Cd_pri;C_rad/CdCdCs)))) + Average of (Average of (Average of (Cd/H2/NonDeN;NH2_rad)) + Average of (Average of (Cd/H2/NonDeN;NH2_rad) + Average of -! (Cd/H2/NonDeN;NH2_rad))))) -! Estimated using average of templates (Cd_H;Ct_rad) + (Cd_pri;Y_rad) for rate rule (Cd/H2/NonDeC;Ct_rad/Ct) +! Average of [Average of [Average of [Cd/H/NonDeC;Ct_rad]] + Average of [Average of [Cd/H2/NonDeN;H_rad + Average of [Cd/H2/NonDeN;O_pri_rad] + Average +! of [Cd/H2/NonDeN;C_methyl] + Average of [Average of [Cd/H2/NonDeN;NH2_rad]]] + Cd_pri;H_rad + Average of [Cd_pri;O2b] + Average of [Average of +! [Cd/H2/NonDeN;O_pri_rad] + Cd_pri;O_pri_rad] + Average of [Cd_pri;Cd_pri_rad + Average of [Cd_pri;Cd_rad/NonDeC + Cd_pri;Cd_rad/NonDeS + Average of +! [Cd_pri;Cd_rad/Ct + Cd_pri;Cd_rad/Cd + Cd_pri;Cd_rad/CS]] + Average of [Cd_pri;Cd_Cdd_rad/H]] + Cd_pri;Cb_rad + Average of [Cd_pri;CS_pri_rad + +! Average of [Average of [Cd_pri;CS_rad/Cs + Cd_pri;CS_rad/S] + Average of [Cd_pri;CS_rad/Ct + Cd_pri;CS_rad/Cd]]] + Average of [Average of +! [Cd/H2/NonDeN;C_methyl] + Cd_pri;C_methyl + Average of [Cd_pri;C_rad/H2/Cs + Cd_pri;C_rad/H2/Ct + Cd_pri;C_rad/H2/Cb + Cd_pri;C_rad/H2/S + +! Cd_pri;C_rad/H2/Cd + Cd_pri;C_rad/H2/CS] + Average of [Cd_pri;C_rad/H/NonDeC + Average of [Cd_pri;C_rad/H/CsS] + Average of [Average of +! [Cd_pri;C_rad/H/CtCs + Cd_pri;C_rad/H/CbCs + Cd_pri;C_rad/H/CdCs + Cd_pri;C_rad/H/CSCs] + Average of [Cd_pri;C_rad/H/CtS + Cd_pri;C_rad/H/CbS + +! Cd_pri;C_rad/H/CdS + Cd_pri;C_rad/H/CSS]] + Average of [Cd_pri;C_rad/H/CtCt + Cd_pri;C_rad/H/CdCd]] + Average of [Average of [Cd_pri;C_rad/Cs3 + +! Average of [Cd_pri;C_rad/Cs2S]] + Average of [Average of [Cd_pri;C_rad/CtCs2 + Cd_pri;C_rad/CbCs2 + Cd_pri;C_rad/CdCs2 + Cd_pri;C_rad/CSCs2] + Average +! of [Cd_pri;C_rad/CtCsS + Cd_pri;C_rad/CbCsS + Cd_pri;C_rad/CdCsS + Cd_pri;C_rad/CSCsS]] + Average of [Average of [Cd_pri;C_rad/CtCtCs + +! Cd_pri;C_rad/CdCdCs]]]] + Average of [Average of [Average of [Cd/H2/NonDeN;NH2_rad]] + Average of [Average of [Cd/H2/NonDeN;NH2_rad] + Average of +! [Cd/H2/NonDeN;NH2_rad]]]]] +! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -89.96 kJ/mol, dGrxn(298 K) = -90.78 kJ/mol C2H(21)+C2H4(26)=C2H2(22)+C2H3(24) 1.943e+08 1.441 7.541 -! Reaction index: Chemkin #329; RMG #1197 +! Reaction index: Chemkin #351; RMG #1373 ! Template reaction: Disproportionation ! Flux pairs: C2H(21), C2H2(22); C2H5(27), C2H4(26); -! Exact match found for rate rule (Ct_rad/Ct;Cmethyl_Csrad) +! Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 -C2H5(27)+C2H(21)=C2H2(22)+C2H4(26) 1.083e+13 0.000 0.000 +C2H(21)+C2H5(27)=C2H2(22)+C2H4(26) 1.083e+13 0.000 0.000 -! Reaction index: Chemkin #330; RMG #1205 +! Reaction index: Chemkin #352; RMG #1382 ! Template reaction: H_Abstraction ! Flux pairs: C2H(21), C2H2(22); HCCOH(30), HCCO(23); -! Average of (O/H/OneDeC;H_rad + Average of (O/H/OneDeC;O_pri_rad) + Average of (O/H/OneDeC;C_methyl) + Average of (Average of (O/H/OneDeC;NH2_rad))) -! Estimated using template (O/H/OneDeC;Y_rad) for rate rule (O/H/OneDeC;Ct_rad/Ct) +! Average of [O/H/OneDeC;H_rad + Average of [O/H/OneDeC;O_pri_rad] + Average of [O/H/OneDeC;C_methyl] + Average of [Average of [O/H/OneDeC;NH2_rad]]] +! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Ct_rad/Ct] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -222.88 kJ/mol, dGrxn(298 K) = -218.72 kJ/mol -HCCOH(30)+C2H(21)=C2H2(22)+HCCO(23) 3.839e+06 1.828 4.160 +C2H(21)+HCCOH(30)=C2H2(22)+HCCO(23) 3.839e+06 1.828 4.160 -! Reaction index: Chemkin #331; RMG #1206 +! Reaction index: Chemkin #353; RMG #1383 ! Template reaction: Disproportionation ! Flux pairs: C2H(21), C2H2(22); CH2CHO(31), CH2CO(25); -! Average of (Average of (Ct_rad/Ct;O_Csrad from training reaction 1) + Average of (Ct_rad/Ct;Cmethyl_Csrad) + Average of (Average of -! (Ct_rad/Ct;C/H2/Nd_Csrad)) + Average of (Average of (Ct_rad/Ct;C/H/NdNd_Csrad))) -! Estimated using template (Ct_rad/Ct;XH_s_Rrad) for rate rule (Ct_rad/Ct;Cdpri_Orad) -CH2CHO(31)+C2H(21)=C2H2(22)+CH2CO(25) 8.297e+12 0.000 0.000 +! Average of [Average of [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [Average of +! [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [Ct_rad/Ct;C/H/NdNd_Csrad]]] +! Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad] +C2H(21)+CH2CHO(31)=C2H2(22)+CH2CO(25) 8.297e+12 0.000 0.000 -! Reaction index: Chemkin #332; RMG #1223 +! Reaction index: Chemkin #354; RMG #1400 ! Template reaction: H_Abstraction ! Flux pairs: C2H(21), C2H2(22); CH3CHO(32), CH2CHO(31); -! Average of (Average of (C/H3/CO;O_pri_rad)) -! Estimated using template (C/H3/CO;Y_rad) for rate rule (C/H3/CO;Ct_rad/Ct) +! Average of [Average of [C/H3/CO;O_pri_rad]] +! Estimated using template [C/H3/CO;Y_rad] for rate rule [C/H3/CO;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -146.98 kJ/mol, dGrxn(298 K) = -140.98 kJ/mol -CH3CHO(32)+C2H(21)=CH2CHO(31)+C2H2(22) 1.551e+06 2.200 1.000 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -184.23 kJ/mol, dGrxn(298 K) = -176.19 kJ/mol +C2H(21)+CH3CHO(32)=C2H2(22)+CH2CHO(31) 1.551e+06 2.200 1.000 -! Reaction index: Chemkin #333; RMG #1227 +! Reaction index: Chemkin #355; RMG #1404 ! Template reaction: H_Abstraction ! Flux pairs: C2H(21), C2H2(22); ethane(1), C2H5(27); -! Estimated using template (C/H3/Cs;Ct_rad) for rate rule (C/H3/Cs\H3;Ct_rad/Ct) +! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -132.21 kJ/mol, dGrxn(298 K) = -133.84 kJ/mol -C2H(21)+ethane(1)=C2H5(27)+C2H2(22) 3.612e+12 0.000 0.000 +ethane(1)+C2H(21)=C2H2(22)+C2H5(27) 3.612e+12 0.000 0.000 -! Reaction index: Chemkin #334; RMG #1236 +! Reaction index: Chemkin #356; RMG #1419 ! Template reaction: Disproportionation ! Flux pairs: HCCO(23), CH2CO(25); C2H3(24), C2H2(22); -! Average of (Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)))) + Average of -! (Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad))) + Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O))) + Average -! of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (O_pri_rad;Cds/H2_d_N3rad + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of (O_pri_rad;Cds/H2_d_N5ddrad/O))))) + Average of (Average of (Average of (C_methyl;Cds/H2_d_N3rad + Average -! of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (C_methyl;Cds/H2_d_N3rad + Average of (Average of -! (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average -! of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O))))) + Average of (Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N3rad + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (NH2_rad;Cds/H2_d_N3rad + Average of -! (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (NH2_rad;Cds/H2_d_N3rad) + Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + -! Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))))) + Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N3rad + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (NH2_rad;Cds/H2_d_N3rad) + Average of (Average of -! (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))) + Average -! of (Average of (NH2_rad;Cds/H2_d_N3rad)) + Average of (Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average -! of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))))) + Average of (Average of (H_rad;Cds/H2_d_N3rad + Average -! of (Average of (H_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of (Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of -! (O_pri_rad;Cds/H2_d_N3rad + Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average -! of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (C_methyl;Cds/H2_d_N3rad + -! Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of (Average of -! (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O)))) + Average of -! (Average of (Average of (NH2_rad;Cds/H2_d_N3rad + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (NH2_rad;Cds/H2_d_N3rad) + -! Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (NH2_rad;Cds/H2_d_N3rad)) + Average of (Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average -! of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))))) + -! Average of (H_rad;Cds/H2_d_N3rad + Average of (Average of (H_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of (NH2_rad;Cds/H2_d_N3rad)) + H_rad;Cds/H2_d_N3rad) + -! Average of (Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average -! of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))) + -! Average of (Average of (H_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of -! (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (H_rad;Cds/H2_d_N5ddrad/O) + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of -! (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + H_rad;Cds/H2_d_N5ddrad/O))))) -! Estimated using template (Y_rad;CH_d_Rrad) for rate rule (Cd_pri_rad;Cd_Cdrad) +! Average of [Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_pri_rad;Cds/H2_d_N3rad +! + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_rad/NonDeO;Cds/H2_d_N3rad] + Average of +! [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [Average of [Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]]] + Average of +! [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + Average of +! [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of +! [C_methyl;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N3rad + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] +! + Average of [NH2_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of +! [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + Average of [Average of +! [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of +! [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average +! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]]] + Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of +! [H_rad;Cds/H2_d_N3rad + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [C_methyl;Cds/H2_d_N3rad] + +! Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + H_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of +! [Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of +! [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [Average of +! [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average +! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + +! Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of +! [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average +! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [H_rad;Cds/H2_d_N5ddrad/O + Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + +! H_rad;Cds/H2_d_N5ddrad/O]]]] +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Multiplied by reaction path degeneracy 2 -HCCO(23)+C2H3(24)=C2H2(22)+CH2CO(25) 6.447e+06 1.902 -1.131 +HCCO(23)+C2H3(24)=C2H2(22)+CH2CO(25) 1.803e+07 1.809 -1.075 -! Reaction index: Chemkin #335; RMG #1240 +! Reaction index: Chemkin #357; RMG #1423 ! Template reaction: Disproportionation ! Flux pairs: C2H3(24), C2H4(26); C2H3(24), C2H2(22); -! Average of (Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)))) + Average of -! (Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad))) + Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O))) + Average -! of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (O_pri_rad;Cds/H2_d_N3rad + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of (O_pri_rad;Cds/H2_d_N5ddrad/O))))) + Average of (Average of (Average of (C_methyl;Cds/H2_d_N3rad + Average -! of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (C_methyl;Cds/H2_d_N3rad + Average of (Average of -! (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average -! of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O))))) + Average of (Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N3rad + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (NH2_rad;Cds/H2_d_N3rad + Average of -! (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (NH2_rad;Cds/H2_d_N3rad) + Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + -! Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))))) + Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N3rad + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (NH2_rad;Cds/H2_d_N3rad) + Average of (Average of -! (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))) + Average -! of (Average of (NH2_rad;Cds/H2_d_N3rad)) + Average of (Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average -! of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))))) + Average of (Average of (H_rad;Cds/H2_d_N3rad + Average -! of (Average of (H_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of (Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of -! (O_pri_rad;Cds/H2_d_N3rad + Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average -! of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (C_methyl;Cds/H2_d_N3rad + -! Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of (Average of -! (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O)))) + Average of -! (Average of (Average of (NH2_rad;Cds/H2_d_N3rad + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (NH2_rad;Cds/H2_d_N3rad) + -! Average of (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O)))) + Average of (Average of (NH2_rad;Cds/H2_d_N3rad)) + Average of (Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average -! of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O))))) + -! Average of (H_rad;Cds/H2_d_N3rad + Average of (Average of (H_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (O_pri_rad;Cds/H2_d_N3rad + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of (NH2_rad;Cds/H2_d_N3rad)) + H_rad;Cds/H2_d_N3rad) + -! Average of (Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (Average of (Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (Average -! of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)))) + -! Average of (Average of (H_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of -! (O_pri_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of -! (Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O) + Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + Average of (Average of -! (NH2_rad;Cds/H2_d_N5ddrad/O))) + Average of (H_rad;Cds/H2_d_N5ddrad/O) + Average of (Average of (O_pri_rad;Cds/H2_d_N5ddrad/O) + Average of -! (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (Average of (NH2_rad;Cds/H2_d_N5ddrad/O)) + H_rad;Cds/H2_d_N5ddrad/O))))) -! Estimated using template (Y_rad;CH_d_Rrad) for rate rule (Cd_pri_rad;Cd_Cdrad) -! Multiplied by reaction path degeneracy 2 -C2H3(24)+C2H3(24)=C2H2(22)+C2H4(26) 6.447e+06 1.902 -1.131 +! Average of [Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_pri_rad;Cds/H2_d_N3rad +! + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_rad/NonDeO;Cds/H2_d_N3rad] + Average of +! [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [Average of [Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]]] + Average of +! [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + Average of +! [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of +! [C_methyl;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N3rad + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] +! + Average of [NH2_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of +! [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + Average of [Average of +! [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of +! [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average +! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]]] + Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of +! [H_rad;Cds/H2_d_N3rad + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [C_methyl;Cds/H2_d_N3rad] + +! Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + H_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of +! [Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of +! [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [Average of +! [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average +! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + +! Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of +! [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average +! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [H_rad;Cds/H2_d_N5ddrad/O + Average of +! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + +! H_rad;Cds/H2_d_N5ddrad/O]]]] +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] +! Multiplied by reaction path degeneracy 4 +C2H3(24)+C2H3(24)=C2H2(22)+C2H4(26) 3.605e+07 1.809 -1.075 -! Reaction index: Chemkin #336; RMG #1254 +! Reaction index: Chemkin #358; RMG #1431 ! Template reaction: Disproportionation -! Flux pairs: CH2CHO(31), CH3CHO(32); C2H3(24), C2H2(22); -! Average of (Average of (Average of (C_methyl;Cds/H2_d_N3rad + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)))) + Average of (Average of -! (C_methyl;Cds/H2_d_N3rad + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of -! (Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O))))) -! Estimated using template (Cs_rad;CH_d_Rrad) for rate rule (C_rad/H2/CO;Cd_Cdrad) +! Flux pairs: HCCO(23), HCCOH(30); C2H3(24), C2H2(22); +! Average of [Average of [O_rad/NonDeO;Cds/H2_d_N3rad] + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] +! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad] ! Multiplied by reaction path degeneracy 2 -CH2CHO(31)+C2H3(24)=CH3CHO(32)+C2H2(22) 2.277e+06 1.870 -1.110 +HCCO(23)+C2H3(24)=C2H2(22)+HCCOH(30) 2.800e+04 2.690 -1.610 -! Reaction index: Chemkin #337; RMG #1259 +! Reaction index: Chemkin #359; RMG #1447 ! Template reaction: Disproportionation -! Flux pairs: C2H5(27), ethane(1); C2H3(24), C2H2(22); -! Average of (Average of (Average of (C_methyl;Cds/H2_d_N3rad + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O)))) + Average of (Average of -! (C_methyl;Cds/H2_d_N3rad + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O))) + Average of (C_methyl;Cds/H2_d_N3rad) + Average of (Average of -! (Average of (C_methyl;Cds/H2_d_N5ddrad/O)) + Average of (Average of (C_methyl;Cds/H2_d_N5ddrad/O) + Average of (C_methyl;Cds/H2_d_N5ddrad/O))))) -! Estimated using template (Cs_rad;CH_d_Rrad) for rate rule (C_rad/H2/Cs;Cd_Cdrad) +! Flux pairs: CH2CHO(31), CH3CHO(32); C2H3(24), C2H2(22); +! Average of [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + +! Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of +! [C_methyl;Cds/H2_d_N5ddrad/O]]]] +! Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad] ! Multiplied by reaction path degeneracy 2 -C2H5(27)+C2H3(24)=C2H2(22)+ethane(1) 2.277e+06 1.870 -1.110 +C2H3(24)+CH2CHO(31)=C2H2(22)+CH3CHO(32) 2.277e+06 1.870 -1.110 -! Reaction index: Chemkin #338; RMG #1283 +! Reaction index: Chemkin #360; RMG #1453 ! Template reaction: Disproportionation -! Flux pairs: HCCO(23), HCCOH(30); C2H3(24), C2H2(22); -! Average of (Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad)) + Average of (Average of (O_rad/NonDeO;Cds/H2_d_N3rad) + Average of -! (O_rad/NonDeO;Cds/H2_d_N3rad))) -! Estimated using template (O_sec_rad;CH_d_Rrad) for rate rule (O_rad/OneDe;Cd_Cdrad) +! Flux pairs: C2H5(27), ethane(1); C2H3(24), C2H2(22); +! Average of [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + +! Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of +! [C_methyl;Cds/H2_d_N5ddrad/O]]]] +! Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] ! Multiplied by reaction path degeneracy 2 -HCCO(23)+C2H3(24)=HCCOH(30)+C2H2(22) 2.800e+04 2.690 -1.610 +C2H3(24)+C2H5(27)=ethane(1)+C2H2(22) 2.277e+06 1.870 -1.110 -! Reaction index: Chemkin #339; RMG #1304 +! Reaction index: Chemkin #361; RMG #1503 ! Template reaction: H_Abstraction ! Flux pairs: HCCOH(30), HCCO(23); HCCO(23), CH2CO(25); -! Average of (O/H/OneDeC;H_rad + Average of (O/H/OneDeC;O_pri_rad) + Average of (O/H/OneDeC;C_methyl) + Average of (Average of (O/H/OneDeC;NH2_rad))) -! Estimated using template (O/H/OneDeC;Y_rad) for rate rule (O/H/OneDeC;Cd_Cdd_rad/H) +! Average of [O/H/OneDeC;H_rad + Average of [O/H/OneDeC;O_pri_rad] + Average of [O/H/OneDeC;C_methyl] + Average of [Average of [O/H/OneDeC;NH2_rad]]] +! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Cd_Cdd_rad/H] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -132.93 kJ/mol, dGrxn(298 K) = -129.66 kJ/mol -HCCOH(30)+HCCO(23)=HCCO(23)+CH2CO(25) 3.839e+06 1.828 4.160 +HCCO(23)+HCCOH(30)=HCCO(23)+CH2CO(25) 3.839e+06 1.828 4.160 -! Reaction index: Chemkin #340; RMG #1311 +! Reaction index: Chemkin #362; RMG #1510 ! Template reaction: H_Abstraction ! Flux pairs: HCCO(23), CH2CO(25); C2H4(26), C2H3(24); -! Estimated using template (Cd_pri;Cd_Cdd_rad/H) for rate rule (Cd/H2/NonDeC;Cd_Cdd_rad/H) +! Estimated using template [Cd_pri;Cd_Cdd_rad/H] for rate rule [Cd/H2/NonDeC;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 4 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = 0.00 kJ/mol, dGrxn(298 K) = -1.72 kJ/mol HCCO(23)+C2H4(26)=C2H3(24)+CH2CO(25) 1.052e-01 4.340 20.900 -! Reaction index: Chemkin #341; RMG #1316 +! Reaction index: Chemkin #363; RMG #1516 ! Template reaction: H_Abstraction ! Flux pairs: HCCOH(30), HCCO(23); C2H3(24), C2H4(26); -! Average of (O/H/NonDeC;Cd_pri_rad + Average of (H2O2;Cd_pri_rad + Average of (Average of (H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad) + Average of -! (H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad))) + Average of (Average of (Average of (H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad) + Average of (H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad)) + -! Average of (Average of (H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad)))) -! Estimated using template (O_sec;Cd_pri_rad) for rate rule (O/H/OneDeC;Cd_Cd\H2_pri_rad) +! Average of [O/H/NonDeC;Cd_pri_rad + Average of [H2O2;Cd_pri_rad + Average of [Average of [H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad] + Average of +! [H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad]]] + Average of [Average of [Average of [H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad] + Average of [H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad]] + +! Average of [Average of [H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad]]]] +! Estimated using template [O_sec;Cd_pri_rad] for rate rule [O/H/OneDeC;Cd_Cd\H2_pri_rad] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -132.93 kJ/mol, dGrxn(298 K) = -127.94 kJ/mol -HCCOH(30)+C2H3(24)=HCCO(23)+C2H4(26) 2.433e+00 3.380 -2.673 +C2H3(24)+HCCOH(30)=HCCO(23)+C2H4(26) 2.433e+00 3.380 -2.673 -! Reaction index: Chemkin #342; RMG #1318 +! Reaction index: Chemkin #364; RMG #1518 ! Template reaction: Disproportionation ! Flux pairs: HCCO(23), CH2CO(25); C2H5(27), C2H4(26); -! Exact match found for rate rule (Cd_pri_rad;Cmethyl_Csrad) +! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 -C2H5(27)+HCCO(23)=CH2CO(25)+C2H4(26) 4.560e+14 -0.700 0.000 +HCCO(23)+C2H5(27)=CH2CO(25)+C2H4(26) 4.560e+14 -0.700 0.000 -! Reaction index: Chemkin #343; RMG #1324 +! Reaction index: Chemkin #365; RMG #1524 ! Template reaction: Disproportionation ! Flux pairs: HCCO(23), HCCOH(30); C2H5(27), C2H4(26); -! Average of (O_pri_rad;Cmethyl_Csrad) -! Estimated using template (O_rad;Cmethyl_Csrad) for rate rule (O_rad/OneDe;Cmethyl_Csrad) +! Average of [O_pri_rad;Cmethyl_Csrad] +! Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 -C2H5(27)+HCCO(23)=HCCOH(30)+C2H4(26) 7.230e+13 0.000 0.000 +HCCO(23)+C2H5(27)=C2H4(26)+HCCOH(30) 7.230e+13 0.000 0.000 -! Reaction index: Chemkin #344; RMG #1344 +! Reaction index: Chemkin #366; RMG #1556 ! Template reaction: Disproportionation ! Flux pairs: HCCO(23), CH2CO(25); CH2CHO(31), CH2CO(25); -! Average of (Cd_pri_rad;Cdpri_Csrad) -! Estimated using template (Cd_pri_rad;Cdpri_Rrad) for rate rule (Cd_pri_rad;Cdpri_Orad) -CH2CHO(31)+HCCO(23)=CH2CO(25)+CH2CO(25) 2.410e+12 0.000 6.000 +! Average of [Cd_pri_rad;Cdpri_Csrad] +! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] +HCCO(23)+CH2CHO(31)=CH2CO(25)+CH2CO(25) 2.410e+12 0.000 6.000 -! Reaction index: Chemkin #345; RMG #1364 +! Reaction index: Chemkin #367; RMG #1578 ! Template reaction: Disproportionation ! Flux pairs: HCCO(23), HCCOH(30); CH2CHO(31), CH2CO(25); -! Average of (Average of (Average of (O_pri_rad;Cdpri_Csrad) + Average of (O_pri_rad;Cdpri_Csrad)) + Average of (Average of (Average of -! (O_rad/NonDeC;O_Csrad)) + Average of (Average of (O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad) + Average of (Average of (Average of -! (O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad)))) + Average of (Average of (O_rad/NonDeN;O_Orad)) + Average of (Average of -! (O_rad/NonDeC;O_Csrad) + Average of (O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad) + Average of (O_rad/NonDeN;O_Orad) + Average of (O_rad/NonDeC;O_Csrad -! + O_rad/NonDeO;O_Csrad) + Average of (O_rad/NonDeN;O_Orad) + Average of (O_rad/NonDeO;O_Nrad)) + Average of (Average of (Average of (Average of -! (O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad))) + Average of (Average of (Average of (O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad)) + Average of (Average of (O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad) + Average of -! (O_rad/NonDeO;N3s/H2_s_Orad) + Average of (O_rad/NonDeO;N3s/H2_s_Nrad)))))) -! Estimated using average of templates (O_rad;Cdpri_Rrad) + (O_sec_rad;XH_s_Rrad) for rate rule (O_rad/OneDe;Cdpri_Orad) -CH2CHO(31)+HCCO(23)=HCCOH(30)+CH2CO(25) 1.247e+10 0.897 2.467 - -! Reaction index: Chemkin #346; RMG #1384 +! Average of [Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of [O_pri_rad;Cdpri_Csrad]] + Average of [Average of [Average of +! [O_rad/NonDeC;O_Csrad]] + Average of [Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [Average of [Average of +! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [O_rad/NonDeN;O_Orad]] + Average of [Average of +! [O_rad/NonDeC;O_Csrad] + Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeC;O_Csrad +! + O_rad/NonDeO;O_Csrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeO;O_Nrad]] + Average of [Average of [Average of [Average of +! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + +! O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of +! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]]]] +! Estimated using average of templates [O_rad;Cdpri_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cdpri_Orad] +HCCO(23)+CH2CHO(31)=CH2CO(25)+HCCOH(30) 1.247e+10 0.897 2.467 + +! Reaction index: Chemkin #368; RMG #1603 ! Template reaction: H_Abstraction ! Flux pairs: HCCO(23), CH2CO(25); CH3CHO(32), CH2CHO(31); -! Average of (C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H) -! Estimated using template (C/H3/OneDe;Cd_Cdd_rad/H) for rate rule (C/H3/CO;Cd_Cdd_rad/H) +! Average of [C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H] +! Estimated using template [C/H3/OneDe;Cd_Cdd_rad/H] for rate rule [C/H3/CO;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -57.03 kJ/mol, dGrxn(298 K) = -51.92 kJ/mol -CH3CHO(32)+HCCO(23)=CH2CHO(31)+CH2CO(25) 6.191e-03 4.340 12.100 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -94.28 kJ/mol, dGrxn(298 K) = -87.13 kJ/mol +HCCO(23)+CH3CHO(32)=CH2CO(25)+CH2CHO(31) 6.191e-03 4.340 12.100 -! Reaction index: Chemkin #347; RMG #1393 +! Reaction index: Chemkin #369; RMG #1615 ! Template reaction: H_Abstraction ! Flux pairs: HCCOH(30), HCCO(23); CH2CHO(31), CH3CHO(32); -! Average of (O/H/OneDe;C_rad/H2/Ct) -! Estimated using template (O/H/OneDe;C_pri_rad) for rate rule (O/H/OneDeC;C_rad/H2/CO) +! Average of [O/H/OneDe;C_rad/H2/Ct] +! Estimated using template [O/H/OneDe;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/CO] ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -75.90 kJ/mol, dGrxn(298 K) = -77.74 kJ/mol -HCCOH(30)+CH2CHO(31)=CH3CHO(32)+HCCO(23) 6.500e-03 4.245 7.200 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -38.65 kJ/mol, dGrxn(298 K) = -42.53 kJ/mol +HCCOH(30)+CH2CHO(31)=HCCO(23)+CH3CHO(32) 6.500e-03 4.245 7.200 -! Reaction index: Chemkin #348; RMG #1409 +! Reaction index: Chemkin #370; RMG #1631 ! Template reaction: H_Abstraction ! Flux pairs: HCCO(23), CH2CO(25); ethane(1), C2H5(27); -! Estimated using template (C/H3/Cs;Cd_Cdd_rad/H) for rate rule (C/H3/Cs\H3;Cd_Cdd_rad/H) +! Estimated using template [C/H3/Cs;Cd_Cdd_rad/H] for rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 6 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -42.26 kJ/mol, dGrxn(298 K) = -44.78 kJ/mol -HCCO(23)+ethane(1)=C2H5(27)+CH2CO(25) 9.900e-02 4.340 17.000 +ethane(1)+HCCO(23)=CH2CO(25)+C2H5(27) 9.900e-02 4.340 17.000 -! Reaction index: Chemkin #349; RMG #1411 +! Reaction index: Chemkin #371; RMG #1633 ! Template reaction: H_Abstraction ! Flux pairs: HCCOH(30), HCCO(23); C2H5(27), ethane(1); -! Average of (Average of (O/H/NonDeC;C_rad/H2/Cs + Average of (H2O2;C_rad/H2/Cs + ROOH_pri;C_rad/H2/Cs + ROOH_sec;C_rad/H2/Cs + Average of -! (H2O2;C_rad/H2/Cs\Cs2\O) + Average of (H2O2;C_rad/H2/Cs\H\Cs\Cs|O) + Average of (H2O2;C_rad/H2/Cs\H\Cs|Cs\O from training reaction 308) + Average of -! (H2O2;C_rad/H2/Cs\H2\Cs|Cs|O) + Average of (H2O2;C_rad/H2/Cs\H2\Cs|Cs#O)) + Average of (Average of (H2O2;C_rad/H2/Cs\Cs2\O)) + Average of (Average of -! (H2O2;C_rad/H2/Cs\H\Cs\Cs|O)) + Average of (Average of (H2O2;C_rad/H2/Cs\H\Cs|Cs\O from training reaction 308)) + Average of (Average of -! (H2O2;C_rad/H2/Cs\H2\Cs|Cs|O)) + Average of (Average of (H2O2;C_rad/H2/Cs\H2\Cs|Cs#O))) + Average of (O/H/OneDe;C_rad/H2/Ct)) -! Estimated using average of templates (O_sec;C_rad/H2/Cs) + (O/H/OneDe;C_pri_rad) for rate rule (O/H/OneDeC;C_rad/H2/Cs\H3) -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Average of [Average of [O/H/NonDeC;C_rad/H2/Cs + Average of [H2O2;C_rad/H2/Cs + ROOH_pri;C_rad/H2/Cs + ROOH_sec;C_rad/H2/Cs + Average of +! [H2O2;C_rad/H2/Cs\Cs2\O] + Average of [H2O2;C_rad/H2/Cs\H\Cs\Cs|O] + Average of [H2O2;C_rad/H2/Cs\H\Cs|Cs\O from training reaction 308] + Average of +! [H2O2;C_rad/H2/Cs\H2\Cs|Cs|O] + Average of [H2O2;C_rad/H2/Cs\H2\Cs|Cs#O]] + Average of [Average of [H2O2;C_rad/H2/Cs\Cs2\O]] + Average of [Average of +! [H2O2;C_rad/H2/Cs\H\Cs\Cs|O]] + Average of [Average of [H2O2;C_rad/H2/Cs\H\Cs|Cs\O from training reaction 308]] + Average of [Average of +! [H2O2;C_rad/H2/Cs\H2\Cs|Cs|O]] + Average of [Average of [H2O2;C_rad/H2/Cs\H2\Cs|Cs#O]]] + Average of [O/H/OneDe;C_rad/H2/Ct]] +! Estimated using average of templates [O_sec;C_rad/H2/Cs] + [O/H/OneDe;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs\H3] +! Kinetics were estimated in this direction instead of the reverse because: +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -90.67 kJ/mol, dGrxn(298 K) = -84.88 kJ/mol -HCCOH(30)+C2H5(27)=HCCO(23)+ethane(1) 5.784e-02 3.835 4.561 +C2H5(27)+HCCOH(30)=ethane(1)+HCCO(23) 5.784e-02 3.835 4.561 -! Reaction index: Chemkin #350; RMG #1422 +! Reaction index: Chemkin #372; RMG #1644 ! Template reaction: Disproportionation ! Flux pairs: C2H3(24), C2H4(26); C2H5(27), C2H4(26); -! Exact match found for rate rule (Cd_pri_rad;Cmethyl_Csrad) +! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 -C2H5(27)+C2H3(24)=C2H4(26)+C2H4(26) 4.560e+14 -0.700 0.000 +C2H3(24)+C2H5(27)=C2H4(26)+C2H4(26) 4.560e+14 -0.700 0.000 -! Reaction index: Chemkin #351; RMG #1430 +! Reaction index: Chemkin #373; RMG #1653 ! Template reaction: Disproportionation ! Flux pairs: C2H3(24), C2H4(26); CH2CHO(31), CH2CO(25); -! Average of (Cd_pri_rad;Cdpri_Csrad) -! Estimated using template (Cd_pri_rad;Cdpri_Rrad) for rate rule (Cd_pri_rad;Cdpri_Orad) -CH2CHO(31)+C2H3(24)=CH2CO(25)+C2H4(26) 2.410e+12 0.000 6.000 +! Average of [Cd_pri_rad;Cdpri_Csrad] +! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] +C2H3(24)+CH2CHO(31)=CH2CO(25)+C2H4(26) 2.410e+12 0.000 6.000 -! Reaction index: Chemkin #352; RMG #1448 +! Reaction index: Chemkin #374; RMG #1671 ! Template reaction: H_Abstraction ! Flux pairs: C2H3(24), C2H4(26); CH3CHO(32), CH2CHO(31); -! Average of (C/H3/Ct;Cd_pri_rad + C/H3/Cb;Cd_pri_rad + C/H3/Cd;Cd_pri_rad + C/H3/CS;Cd_pri_rad) -! Estimated using template (C/H3/OneDe;Cd_pri_rad) for rate rule (C/H3/CO;Cd_Cd\H2_pri_rad) +! Average of [C/H3/Ct;Cd_pri_rad + C/H3/Cb;Cd_pri_rad + C/H3/Cd;Cd_pri_rad + C/H3/CS;Cd_pri_rad] +! Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/CO;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -57.03 kJ/mol, dGrxn(298 K) = -50.21 kJ/mol -CH3CHO(32)+C2H3(24)=CH2CHO(31)+C2H4(26) 9.553e-03 4.340 0.300 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -94.28 kJ/mol, dGrxn(298 K) = -85.42 kJ/mol +C2H3(24)+CH3CHO(32)=C2H4(26)+CH2CHO(31) 9.553e-03 4.340 0.300 -! Reaction index: Chemkin #353; RMG #1452 +! Reaction index: Chemkin #375; RMG #1675 ! Template reaction: H_Abstraction ! Flux pairs: C2H3(24), C2H4(26); ethane(1), C2H5(27); -! Estimated using template (C/H3/Cs;Cd_Cd\H2_pri_rad) for rate rule (C/H3/Cs\H3;Cd_Cd\H2_pri_rad) +! Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 6 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. +! Both directions are estimates, but this direction is exergonic at 298K. ! dHrxn(298 K) = -42.26 kJ/mol, dGrxn(298 K) = -43.07 kJ/mol -C2H3(24)+ethane(1)=C2H5(27)+C2H4(26) 1.080e-03 4.550 3.500 +ethane(1)+C2H3(24)=C2H4(26)+C2H5(27) 1.080e-03 4.550 3.500 -! Reaction index: Chemkin #354; RMG #1517 +! Reaction index: Chemkin #376; RMG #1750 ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(31), CH3CHO(32); CH2CHO(31), CH2CO(25); -! Average of (Average of (Average of (C_rad/H2/Cs;Cdpri_Csrad) + Average of (C_rad/H2/Cs;O_Csrad) + Average of (C_rad/H2/Cs;Cmethyl_Csrad) + Average of -! (Average of (C_rad/H2/Cs;C/H2/Nd_Csrad)) + Average of (Average of (C_rad/H2/Cs;C/H/NdNd_Csrad))) + Average of (Average of (C_rad/H2/Cd;Cdpri_Csrad) + -! Average of (C_rad/H2/Cd;O_Csrad) + Average of (C_rad/H2/Cd;Cmethyl_Csrad) + Average of (Average of (C_rad/H2/Cd;C/H2/Nd_Csrad)) + Average of (Average -! of (C_rad/H2/Cd;C/H/NdNd_Csrad))) + Average of (Average of (C_rad/H2/O;O_Csrad) + Average of (C_rad/H2/O;Cmethyl_Csrad) + Average of (Average of -! (C_rad/H2/O;C/H2/Nd_Csrad)) + Average of (Average of (C_rad/H2/O;C/H/NdNd_Csrad))) + Average of (Average of (C_rad/H2/Cs;Cdpri_Csrad) + Average of -! (C_rad/H2/Cd;Cdpri_Csrad) + Average of (C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad)) + Average of (Average of (C_rad/H2/Cs;O_Csrad) + Average -! of (C_rad/H2/Cd;O_Csrad) + Average of (C_rad/H2/O;O_Csrad) + Average of (C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad)) + Average of -! (Average of (C_rad/H2/Cs;Cmethyl_Csrad) + Average of (C_rad/H2/Cd;Cmethyl_Csrad) + Average of (C_rad/H2/O;Cmethyl_Csrad) + Average of -! (C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad)) + Average of (Average of (Average of (C_rad/H2/Cs;C/H2/Nd_Csrad)) -! + Average of (Average of (C_rad/H2/Cd;C/H2/Nd_Csrad)) + Average of (Average of (C_rad/H2/O;C/H2/Nd_Csrad)) + Average of (Average of -! (C_rad/H2/Cs;C/H2/Nd_Csrad) + Average of (C_rad/H2/Cd;C/H2/Nd_Csrad) + Average of (C_rad/H2/O;C/H2/Nd_Csrad) + Average of (C_rad/H2/Cs;C/H2/Nd_Csrad + -! C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad))) + Average of (Average of (Average of (C_rad/H2/Cs;C/H/NdNd_Csrad)) + Average of (Average of -! (C_rad/H2/Cd;C/H/NdNd_Csrad)) + Average of (Average of (C_rad/H2/O;C/H/NdNd_Csrad)) + Average of (Average of (C_rad/H2/Cs;C/H/NdNd_Csrad) + Average of -! (C_rad/H2/Cd;C/H/NdNd_Csrad) + Average of (C_rad/H2/O;C/H/NdNd_Csrad) + Average of (C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + -! C_rad/H2/O;C/H/NdNd_Csrad)))) -! Estimated using template (C_pri_rad;XH_s_Rrad) for rate rule (C_rad/H2/CO;COpri_Csrad) -CH2CHO(31)+CH2CHO(31)=CH3CHO(32)+CH2CO(25) 1.660e+12 -0.047 1.024 - -! Reaction index: Chemkin #355; RMG #1534 +! Average of [Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cs;O_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad] + Average of +! [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]]] + Average of [Average of [C_rad/H2/Cd;Cdpri_Csrad] + +! Average of [C_rad/H2/Cd;O_Csrad] + Average of [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [Average of [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average +! of [C_rad/H2/Cd;C/H/NdNd_Csrad]]] + Average of [Average of [C_rad/H2/O;O_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of [Average of +! [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of +! [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [C_rad/H2/Cs;O_Csrad] + Average +! of [C_rad/H2/Cd;O_Csrad] + Average of [C_rad/H2/O;O_Csrad] + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad]] + Average of +! [Average of [C_rad/H2/Cs;Cmethyl_Csrad] + Average of [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of +! [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] +! + Average of [Average of [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of +! [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + +! C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of +! [C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of +! [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + +! C_rad/H2/O;C/H/NdNd_Csrad]]]] +! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Csrad] +! Multiplied by reaction path degeneracy 2 +CH2CHO(31)+CH2CHO(31)=CH2CO(25)+CH3CHO(32) 3.320e+12 -0.047 1.024 + +! Reaction index: Chemkin #377; RMG #1768 ! Template reaction: Disproportionation ! Flux pairs: C2H5(27), ethane(1); CH2CHO(31), CH2CO(25); -! Average of (Average of (C_rad/H2/Cs;Cdpri_Csrad) + Average of (C_rad/H2/Cs;O_Csrad) + Average of (C_rad/H2/Cs;Cmethyl_Csrad) + Average of (Average of -! (C_rad/H2/Cs;C/H2/Nd_Csrad)) + Average of (Average of (C_rad/H2/Cs;C/H/NdNd_Csrad))) -! Estimated using template (C_rad/H2/Cs;XH_s_Rrad) for rate rule (C_rad/H2/Cs;COpri_Csrad) -CH2CHO(31)+C2H5(27)=CH2CO(25)+ethane(1) 2.307e+12 -0.070 1.200 +! Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cs;O_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of +! [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]]] +! Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Csrad] +C2H5(27)+CH2CHO(31)=ethane(1)+CH2CO(25) 2.307e+12 -0.070 1.200 -! Reaction index: Chemkin #356; RMG #1560 +! Reaction index: Chemkin #378; RMG #1796 ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(31), CH3CHO(32); C2H5(27), C2H4(26); -! Average of (C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad) -! Estimated using template (C_pri_rad;Cmethyl_Csrad) for rate rule (C_rad/H2/CO;Cmethyl_Csrad) +! Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] +! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 -CH2CHO(31)+C2H5(27)=CH3CHO(32)+C2H4(26) 3.451e+13 -0.233 -0.043 +C2H5(27)+CH2CHO(31)=C2H4(26)+CH3CHO(32) 3.451e+13 -0.233 -0.043 -! Reaction index: Chemkin #357; RMG #1566 +! Reaction index: Chemkin #379; RMG #1803 ! Template reaction: Disproportionation ! Flux pairs: C2H5(27), ethane(1); C2H5(27), C2H4(26); -! Exact match found for rate rule (C_rad/H2/Cs;Cmethyl_Csrad) -! Multiplied by reaction path degeneracy 3 -C2H5(27)+C2H5(27)=C2H4(26)+ethane(1) 6.900e+13 -0.350 0.000 +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Multiplied by reaction path degeneracy 6 +C2H5(27)+C2H5(27)=ethane(1)+C2H4(26) 1.380e+14 -0.350 0.000 -! Reaction index: Chemkin #358; RMG #1588 +! Reaction index: Chemkin #380; RMG #1825 ! Template reaction: H_Abstraction ! Flux pairs: C2H5(27), ethane(1); CH3CHO(32), CH2CHO(31); -! Average of (C/H3/Ct;C_rad/H2/Cs + C/H3/Cb;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Cs + C/H3/CS;C_rad/H2/Cs + Average of (Average of -! (C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O))) -! Estimated using template (C/H3/OneDe;C_rad/H2/Cs) for rate rule (C/H3/CO;C_rad/H2/Cs\H3) +! Average of [C/H3/Ct;C_rad/H2/Cs + C/H3/Cb;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Cs + C/H3/CS;C_rad/H2/Cs + Average of [Average of +! [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O]]] +! Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/CO;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 3 ! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic. -! dHrxn(298 K) = -14.77 kJ/mol, dGrxn(298 K) = -7.14 kJ/mol -CH3CHO(32)+C2H5(27)=CH2CHO(31)+ethane(1) 6.331e-04 4.436 5.225 - -! Reaction index: Chemkin #359; RMG #1708 -! PDep reaction: PDepNetwork #1 -! Flux pairs: HO2(6), O(2); HO2(6), OH(5); -HO2(6)(+M)=O(2)+OH(5)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -1.579e+01 2.025e+00 -2.070e-01 -2.074e-02 1.077e-04 / - CHEB/ -1.444e-14 -1.077e-04 2.074e-02 2.086e+01 2.839e-01 / - CHEB/ 1.128e-01 5.605e-03 -3.922e-03 1.759e-14 3.922e-03 / - CHEB/ -5.605e-03 -2.312e-01 1.797e-02 2.038e-02 4.797e-03 / - CHEB/ -1.164e-04 -1.857e-16 1.164e-04 -4.797e-03 -1.102e-01 / - CHEB/ 1.310e-02 2.601e-03 1.978e-04 7.297e-04 -9.626e-17 / - CHEB/ -7.297e-04 -1.978e-04 -5.193e-02 1.810e-02 -1.178e-03 / - CHEB/ -1.398e-03 9.622e-04 -5.205e-17 -9.622e-04 1.398e-03 / - -! Reaction index: Chemkin #360; RMG #1709 -! PDep reaction: PDepNetwork #2 -! Flux pairs: H2O2(8), H(4); H2O2(8), HO2(6); -H2O2(8)(+M)=H(4)+HO2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -2.166e+01 9.225e-01 -2.494e-01 6.557e-03 5.674e-03 / - CHEB/ -1.895e-14 -5.674e-03 -6.557e-03 2.640e+01 6.757e-01 / - CHEB/ -2.933e-02 -2.041e-02 -8.435e-04 2.196e-14 8.435e-04 / - CHEB/ 2.041e-02 -2.993e-01 1.892e-01 4.642e-02 -5.477e-03 / - CHEB/ -4.306e-03 -2.875e-16 4.306e-03 5.477e-03 -1.348e-01 / - CHEB/ 6.048e-02 2.280e-02 1.176e-03 -1.201e-03 -1.188e-16 / - CHEB/ 1.201e-03 -1.176e-03 -4.981e-02 1.724e-02 8.334e-03 / - CHEB/ 1.009e-03 1.087e-04 -4.199e-17 -1.087e-04 -1.009e-03 / - -! Reaction index: Chemkin #361; RMG #1710 -! PDep reaction: PDepNetwork #3 -! Flux pairs: CH4(16), H2(3); CH4(16), CH2(S)(13); -CH4(16)(+M)=H2(3)+CH2(S)(13)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -3.440e+01 7.206e-01 -2.098e-01 1.274e-02 3.427e-04 / - CHEB/ -2.958e-14 -3.427e-04 -1.274e-02 3.807e+01 7.640e-01 / - CHEB/ -9.580e-02 -2.050e-02 6.105e-03 3.170e-14 -6.105e-03 / - CHEB/ 2.050e-02 -2.597e-01 2.658e-01 3.710e-02 -1.339e-02 / - CHEB/ -3.049e-03 -2.926e-16 3.049e-03 1.339e-02 -1.590e-01 / - CHEB/ 7.877e-02 3.493e-02 -1.220e-03 -3.776e-03 -1.340e-16 / - CHEB/ 3.776e-03 1.220e-03 -6.800e-02 2.373e-02 1.324e-02 / - CHEB/ 1.472e-03 -1.129e-03 -5.581e-17 1.129e-03 -1.472e-03 / - -! Reaction index: Chemkin #362; RMG #1715 -! PDep reaction: PDepNetwork #5 +! Both directions are estimates, but this direction is exergonic at 298K. +! dHrxn(298 K) = -52.02 kJ/mol, dGrxn(298 K) = -42.35 kJ/mol +C2H5(27)+CH3CHO(32)=ethane(1)+CH2CHO(31) 6.331e-04 4.436 5.225 + +! Reaction index: Chemkin #381; RMG #2030 +! PDep reaction: PDepNetwork #18 +! Flux pairs: O(2), HO2(6); OH(5), HO2(6); +O(2)+OH(5)(+M)=HO2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.716e+00 7.355e-01 -7.699e-02 9.429e-16 / + CHEB/ -2.076e-01 1.001e-01 2.291e-02 1.283e-16 / + CHEB/ -1.568e-15 -3.266e-16 3.419e-17 -4.187e-31 / + CHEB/ 2.076e-01 -1.001e-01 -2.291e-02 -1.283e-16 / + CHEB/ -2.716e+00 -7.355e-01 7.699e-02 -9.429e-16 / + CHEB/ 2.076e-01 -1.001e-01 -2.291e-02 -1.283e-16 / + +! Reaction index: Chemkin #382; RMG #2035 +! PDep reaction: PDepNetwork #54 +! Flux pairs: H(4), H2O2(8); HO2(6), H2O2(8); +H(4)+HO2(6)(+M)=H2O2(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.096e+00 2.679e-01 -8.126e-02 3.434e-16 / + CHEB/ -1.278e-01 1.496e-01 -2.574e-02 1.918e-16 / + CHEB/ -1.746e-15 -1.190e-16 3.609e-17 -1.525e-31 / + CHEB/ 1.278e-01 -1.496e-01 2.574e-02 -1.918e-16 / + CHEB/ -3.096e+00 -2.679e-01 8.126e-02 -3.434e-16 / + CHEB/ 1.278e-01 -1.496e-01 2.574e-02 -1.918e-16 / + +! Reaction index: Chemkin #383; RMG #2036 +! PDep reaction: PDepNetwork #55 +! Flux pairs: H(4), CH2(S)(13); CH(9), CH2(S)(13); +H(4)+CH(9)(+M)=CH2(S)(13)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.408e+00 8.920e-01 -5.292e-02 1.143e-15 / + CHEB/ -2.593e-01 4.886e-02 2.353e-02 6.264e-17 / + CHEB/ -1.234e-15 -3.961e-16 2.350e-17 -5.078e-31 / + CHEB/ 2.593e-01 -4.886e-02 -2.353e-02 -6.264e-17 / + CHEB/ -2.408e+00 -8.920e-01 5.292e-02 -1.143e-15 / + CHEB/ 2.593e-01 -4.886e-02 -2.353e-02 -6.264e-17 / + +! Reaction index: Chemkin #384; RMG #2034 +! PDep reaction: PDepNetwork #52 +! Flux pairs: H2(3), CH4(16); CH2(S)(13), CH4(16); +H2(3)+CH2(S)(13)(+M)=CH4(16)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.214e+00 1.890e-01 -6.420e-02 2.423e-16 / + CHEB/ -5.583e-02 1.482e-01 -4.431e-02 1.900e-16 / + CHEB/ -1.795e-15 -8.393e-17 2.851e-17 -1.076e-31 / + CHEB/ 5.583e-02 -1.482e-01 4.431e-02 -1.900e-16 / + CHEB/ -3.214e+00 -1.890e-01 6.420e-02 -2.423e-16 / + CHEB/ 5.583e-02 -1.482e-01 4.431e-02 -1.900e-16 / + +! Reaction index: Chemkin #385; RMG #1994 +! PDep reaction: PDepNetwork #6 ! Flux pairs: CH3O(19), CH2OH(18); CH3O(19)(+M)=CH2OH(18)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ 1.414e-02 9.606e-01 -2.177e-01 1.141e-02 6.660e-04 / - CHEB/ -6.503e-16 -6.660e-04 -1.141e-02 8.172e+00 9.082e-01 / - CHEB/ -1.187e-02 -2.496e-02 2.021e-03 6.491e-15 -2.021e-03 / - CHEB/ 2.496e-02 -2.367e-01 2.922e-01 7.380e-02 -6.617e-03 / - CHEB/ -4.544e-03 -2.526e-16 4.544e-03 6.617e-03 -1.294e-01 / - CHEB/ 6.174e-02 4.006e-02 4.052e-03 -1.358e-03 -9.926e-17 / - CHEB/ 1.358e-03 -4.052e-03 -4.654e-02 1.657e-03 1.174e-02 / - CHEB/ 3.464e-03 7.134e-04 -3.032e-17 -7.134e-04 -3.464e-03 / - -! Reaction index: Chemkin #363; RMG #1713 -! PDep reaction: PDepNetwork #5 -! Flux pairs: CH3O(19), O(2); CH3O(19), CH3(14); -CH3O(19)(+M)=O(2)+CH3(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -2.675e+01 2.491e+00 -6.663e-03 -2.031e-03 -9.145e-04 / - CHEB/ -2.370e-14 9.145e-04 2.031e-03 2.820e+01 8.295e-03 / - CHEB/ 6.177e-03 1.878e-03 8.433e-04 2.380e-14 -8.433e-04 / - CHEB/ -1.878e-03 -2.093e-01 -1.221e-04 -8.343e-05 -2.184e-05 / - CHEB/ -8.155e-06 -1.766e-16 8.155e-06 2.184e-05 -8.249e-02 / - CHEB/ -3.536e-04 -2.640e-04 -8.060e-05 -3.633e-05 -6.967e-17 / - CHEB/ 3.633e-05 8.060e-05 -2.019e-02 -1.884e-04 -1.410e-04 / - CHEB/ -4.321e-05 -1.955e-05 -1.706e-17 1.955e-05 4.321e-05 / - -! Reaction index: Chemkin #364; RMG #1717 -! PDep reaction: PDepNetwork #7 -! Flux pairs: HCCO(23), O(2); HCCO(23), C2H(21); -HCCO(23)(+M)=O(2)+C2H(21)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -5.220e+01 2.500e+00 -2.484e-06 -7.620e-07 -3.453e-07 / - CHEB/ -4.517e-14 3.453e-07 7.620e-07 4.607e+01 2.816e-06 / - CHEB/ 2.109e-06 6.470e-07 2.932e-07 3.888e-14 -2.932e-07 / - CHEB/ -6.470e-07 -2.650e-01 1.956e-07 1.465e-07 4.494e-08 / - CHEB/ 2.036e-08 -2.236e-16 -2.036e-08 -4.494e-08 -1.172e-01 / - CHEB/ -4.446e-09 -3.330e-09 -1.022e-09 -4.629e-10 -9.893e-17 / - CHEB/ 4.629e-10 1.022e-09 -4.203e-02 -9.845e-09 -7.374e-09 / - CHEB/ -2.262e-09 -1.025e-09 -3.546e-17 1.025e-09 2.262e-09 / - -! Reaction index: Chemkin #365; RMG #1722 -! PDep reaction: PDepNetwork #9 -! Flux pairs: CH2CO(25), H(4); CH2CO(25), HCCO(23); -CH2CO(25)(+M)=H(4)+HCCO(23)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -3.070e+01 5.492e-01 -1.488e-01 9.692e-03 -1.038e-03 / - CHEB/ -2.631e-14 1.038e-03 -9.692e-03 3.495e+01 6.873e-01 / - CHEB/ -1.026e-01 -1.074e-02 3.764e-03 2.909e-14 -3.764e-03 / - CHEB/ 1.074e-02 -3.150e-01 2.933e-01 1.163e-02 -1.109e-02 / - CHEB/ -7.842e-04 -3.787e-16 7.842e-04 1.109e-02 -1.724e-01 / - CHEB/ 1.047e-01 2.522e-02 -2.668e-03 -2.403e-03 -1.656e-16 / - CHEB/ 2.403e-03 2.668e-03 -6.970e-02 3.172e-02 1.272e-02 / - CHEB/ 4.045e-04 -1.111e-03 -6.064e-17 1.111e-03 -4.045e-04 / - -! Reaction index: Chemkin #366; RMG #1725 -! PDep reaction: PDepNetwork #12 -! Flux pairs: HCCOH(30), OH(5); HCCOH(30), C2H(21); -HCCOH(30)(+M)=OH(5)+C2H(21)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -3.550e+01 2.398e+00 -7.294e-02 -2.070e-02 -8.610e-03 / - CHEB/ -3.109e-14 8.610e-03 2.070e-02 3.857e+01 7.123e-02 / - CHEB/ 4.957e-02 1.346e-02 5.292e-03 3.255e-14 -5.292e-03 / - CHEB/ -1.346e-02 -3.136e-01 8.880e-03 6.970e-03 2.284e-03 / - CHEB/ 1.101e-03 -2.629e-16 -1.101e-03 -2.284e-03 -1.643e-01 / - CHEB/ 3.559e-03 2.633e-03 7.930e-04 3.526e-04 -1.381e-16 / - CHEB/ -3.526e-04 -7.930e-04 -6.428e-02 1.062e-03 7.999e-04 / - CHEB/ 2.473e-04 1.129e-04 -5.405e-17 -1.129e-04 -2.473e-04 / - -! Reaction index: Chemkin #367; RMG #1726 -! PDep reaction: PDepNetwork #12 -! Flux pairs: HCCOH(30), H(4); HCCOH(30), HCCO(23); -HCCOH(30)(+M)=H(4)+HCCO(23)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -1.868e+01 5.766e-01 -1.544e-01 9.519e-03 -1.062e-03 / - CHEB/ -1.618e-14 1.062e-03 -9.519e-03 2.466e+01 7.228e-01 / - CHEB/ -1.051e-01 -1.219e-02 3.873e-03 2.038e-14 -3.873e-03 / - CHEB/ 1.219e-02 -3.527e-01 3.073e-01 1.462e-02 -1.207e-02 / - CHEB/ -1.062e-03 -4.131e-16 1.062e-03 1.207e-02 -1.761e-01 / - CHEB/ 1.081e-01 2.818e-02 -2.850e-03 -2.753e-03 -1.672e-16 / - CHEB/ 2.753e-03 2.850e-03 -6.837e-02 3.221e-02 1.405e-02 / - CHEB/ 4.978e-04 -1.273e-03 -5.848e-17 1.273e-03 -4.978e-04 / - -! Reaction index: Chemkin #368; RMG #1728 -! PDep reaction: PDepNetwork #13 -! Flux pairs: CH2CHO(31), O(2); CH2CHO(31), C2H3(24); -CH2CHO(31)(+M)=O(2)+C2H3(24)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -3.954e+01 2.488e+00 -9.213e-03 -2.801e-03 -1.257e-03 / - CHEB/ -3.450e-14 1.257e-03 2.801e-03 3.900e+01 1.220e-02 / - CHEB/ 9.067e-03 2.748e-03 1.229e-03 3.291e-14 -1.229e-03 / - CHEB/ -2.748e-03 -3.365e-01 7.355e-06 2.199e-05 1.444e-05 / - CHEB/ 1.010e-05 -2.839e-16 -1.010e-05 -1.444e-05 -1.268e-01 / - CHEB/ -4.501e-04 -3.353e-04 -1.020e-04 -4.583e-05 -1.071e-16 / - CHEB/ 4.583e-05 1.020e-04 -3.757e-02 -2.510e-04 -1.878e-04 / - CHEB/ -5.752e-05 -2.602e-05 -3.174e-17 2.602e-05 5.752e-05 / - -! Reaction index: Chemkin #369; RMG #1735 -! PDep reaction: PDepNetwork #14 -! Flux pairs: CH3CHO(32), HCO(12); CH3CHO(32), CH3(14); -CH3CHO(32)(+M)=HCO(12)+CH3(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -1.864e+01 1.063e+00 -3.276e-01 2.407e-02 4.257e-03 / - CHEB/ -1.655e-14 -4.257e-03 -2.407e-02 2.591e+01 7.545e-01 / - CHEB/ 2.078e-02 -4.207e-02 8.505e-03 2.157e-14 -8.505e-03 / - CHEB/ 4.207e-02 -5.814e-01 2.830e-01 8.326e-02 -1.177e-02 / - CHEB/ -8.344e-03 -5.268e-16 8.344e-03 1.177e-02 -3.081e-01 / - CHEB/ 9.472e-02 5.289e-02 2.512e-03 -5.818e-03 -2.516e-16 / - CHEB/ 5.818e-03 -2.512e-03 -1.236e-01 2.389e-02 2.186e-02 / - CHEB/ 3.637e-03 -1.540e-03 -9.555e-17 1.540e-03 -3.637e-03 / - -! Reaction index: Chemkin #370; RMG #1736 -! PDep reaction: PDepNetwork #14 -! Flux pairs: CH3CHO(32), H(4); CH3CHO(32), CH2CHO(31); -CH3CHO(32)(+M)=H(4)+CH2CHO(31)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -2.643e+01 1.817e+00 -3.082e-01 -2.369e-02 1.228e-02 / - CHEB/ -2.341e-14 -1.228e-02 2.369e-02 3.021e+01 5.979e-01 / - CHEB/ 2.208e-01 -5.492e-03 -2.313e-02 2.545e-14 2.313e-02 / - CHEB/ 5.492e-03 -4.497e-01 1.086e-01 8.327e-02 1.858e-02 / - CHEB/ 2.139e-03 -3.561e-16 -2.139e-03 -1.858e-02 -2.245e-01 / - CHEB/ -5.441e-03 1.211e-02 9.930e-03 6.770e-03 -1.803e-16 / - CHEB/ -6.770e-03 -9.930e-03 -8.560e-02 -1.673e-02 -4.445e-03 / - CHEB/ 2.591e-03 3.074e-03 -7.045e-17 -3.074e-03 -2.591e-03 / - -! Reaction index: Chemkin #371; RMG #1737 -! PDep reaction: PDepNetwork #14 -! Flux pairs: CH3CHO(32), CO(10); CH3CHO(32), CH4(16); -CH3CHO(32)(+M)=CO(10)+CH4(16)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -4.082e+01 2.178e+00 -1.915e-01 -3.705e-02 -7.335e-03 / - CHEB/ -3.559e-14 7.335e-03 3.705e-02 3.582e+01 3.219e-01 / - CHEB/ 1.775e-01 2.692e-02 3.417e-04 3.024e-14 -3.417e-04 / - CHEB/ -2.692e-02 -2.628e-01 2.084e-02 2.608e-02 1.207e-02 / - CHEB/ 7.009e-03 -2.117e-16 -7.009e-03 -1.207e-02 -1.307e-01 / - CHEB/ -1.430e-02 -6.700e-03 -1.010e-04 8.921e-04 -1.104e-16 / - CHEB/ -8.921e-04 1.010e-04 -4.420e-02 -9.673e-03 -6.775e-03 / - CHEB/ -1.826e-03 -6.970e-04 -3.870e-17 6.970e-04 1.826e-03 / - -! Reaction index: Chemkin #372; RMG #1740 -! PDep reaction: PDepNetwork #15 -! Flux pairs: C3H8(33), CH2(S)(13); C3H8(33), ethane(1); -C3H8(33)(+M)=CH2(S)(13)+ethane(1)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -2.728e+01 3.055e-01 -6.837e-02 2.560e-03 -5.457e-04 / - CHEB/ -2.322e-14 5.457e-04 -2.560e-03 3.363e+01 5.514e-01 / - CHEB/ -1.129e-01 1.528e-03 -2.245e-04 2.801e-14 2.245e-04 / - CHEB/ -1.528e-03 -5.035e-01 4.098e-01 -6.291e-02 -4.652e-03 / - CHEB/ 9.631e-04 -6.702e-16 -9.631e-04 4.652e-03 -3.071e-01 / - CHEB/ 2.495e-01 -1.961e-02 -7.647e-03 1.270e-03 -3.861e-16 / - CHEB/ -1.270e-03 7.647e-03 -1.385e-01 1.123e-01 -3.738e-04 / - CHEB/ -5.497e-03 7.659e-04 -1.639e-16 -7.659e-04 5.497e-03 / - -! Reaction index: Chemkin #373; RMG #1743 -! PDep reaction: PDepNetwork #16 -! Flux pairs: ethane(1), CH2(S)(13); ethane(1), CH4(16); -ethane(1)(+M)=CH2(S)(13)+CH4(16)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2500.000 / - PCHEB/ 0.001 98.692 / - CHEB/ 5 8/ - CHEB/ -2.710e+01 2.293e-01 -6.864e-02 2.813e-03 -6.125e-05 / - CHEB/ -2.304e-14 6.125e-05 -2.813e-03 3.310e+01 4.149e-01 / - CHEB/ -1.176e-01 2.562e-03 6.621e-04 2.762e-14 -6.621e-04 / - CHEB/ -2.562e-03 -3.680e-01 3.098e-01 -7.410e-02 -3.132e-03 / - CHEB/ 1.898e-03 -5.231e-16 -1.898e-03 3.132e-03 -2.260e-01 / - CHEB/ 1.900e-01 -3.329e-02 -6.234e-03 2.222e-03 -3.055e-16 / - CHEB/ -2.222e-03 6.234e-03 -9.682e-02 8.619e-02 -9.657e-03 / - CHEB/ -4.697e-03 1.412e-03 -1.269e-16 -1.412e-03 4.697e-03 / - -! Reaction index: Chemkin #374; RMG #200 -! Library reaction: C3 -! Flux pairs: C3H4a(35), prod_1(36); aC3H5(34), prod_1(36); -C3H4a(35)+aC3H5(34)=prod_1(36) 4.200e+01 3.270 11.000 - -! Reaction index: Chemkin #375; RMG #201 -! Library reaction: C3 -! Flux pairs: prod_1(36), prod_2(37); -prod_1(36)=prod_2(37) 1.120e+09 0.630 27.400 - -! Reaction index: Chemkin #376; RMG #202 -! Library reaction: C3 -! Flux pairs: prod_2(37), prod_3(38); prod_2(37), H(4); -prod_2(37)=prod_3(38)+H(4) 7.930e+09 1.270 31.000 - -! Reaction index: Chemkin #377; RMG #203 -! Library reaction: C3 -! Flux pairs: C3H4a(35), prod_6(40); iC4H7(39), prod_6(40); -C3H4a(35)+iC4H7(39)=prod_6(40) 1.860e+01 3.000 9.500 - -! Reaction index: Chemkin #378; RMG #204 -! Library reaction: C3 -! Flux pairs: prod_6(40), prod_4(41); -prod_6(40)=prod_4(41) 1.710e+11 0.200 27.500 - -! Reaction index: Chemkin #379; RMG #205 -! Library reaction: C3 -! Flux pairs: prod_4(41), prod_5(42); prod_4(41), H(4); -prod_4(41)=prod_5(42)+H(4) 6.370e+08 1.300 29.500 - -! Reaction index: Chemkin #380; RMG #206 -! Library reaction: C3 -! Flux pairs: C3H4p(43), prod_7(44); aC3H5(34), prod_7(44); -C3H4p(43)+aC3H5(34)=prod_7(44) 2.670e+05 2.150 12.300 - -! Reaction index: Chemkin #381; RMG #207 -! Library reaction: C3 -! Flux pairs: prod_7(44), prod_8(45); -prod_7(44)=prod_8(45) 2.530e+07 1.050 9.100 - -! Reaction index: Chemkin #382; RMG #208 -! Library reaction: C3 -! Flux pairs: prod_8(45), prod_9(46); prod_8(45), H(4); -prod_8(45)=prod_9(46)+H(4) 7.990e+10 1.000 32.700 - -! Reaction index: Chemkin #383; RMG #209 -! Library reaction: C3 -! Flux pairs: C3H4p(43), C7H11(47); iC4H7(39), C7H11(47); -C3H4p(43)+iC4H7(39)=C7H11(47) 1.210e+02 2.900 10.300 - -! Reaction index: Chemkin #384; RMG #210 -! Library reaction: C3 -! Flux pairs: C7H11(47), C7H11(48); -C7H11(47)=C7H11(48) 9.600e+10 0.200 9.300 - -! Reaction index: Chemkin #385; RMG #211 -! Library reaction: C3 -! Flux pairs: C7H11(48), C7H10(49); C7H11(48), H(4); -C7H11(48)=C7H10(49)+H(4) 2.770e+09 1.400 32.000 - -! Reaction index: Chemkin #386; RMG #212 -! Library reaction: C3 -! Flux pairs: BD2YL(50), C7H9(51); C3H4a(35), C7H9(51); -BD2YL(50)+C3H4a(35)=C7H9(51) 1.280e+02 3.050 7.400 - -! Reaction index: Chemkin #387; RMG #213 -! Library reaction: C3 -! Flux pairs: C7H9(51), C7H9(52); -C7H9(51)=C7H9(52) 1.210e+11 0.340 21.200 - -! Reaction index: Chemkin #388; RMG #214 -! Library reaction: C3 -! Flux pairs: C7H9(52), C7H8(53); C7H9(52), H(4); -C7H9(52)=C7H8(53)+H(4) 4.000e+10 1.270 44.700 - -! Reaction index: Chemkin #389; RMG #215 -! Library reaction: C3 -! Flux pairs: BD2YL(50), C7H9(54); C3H4p(43), C7H9(54); -BD2YL(50)+C3H4p(43)=C7H9(54) 1.900e+03 2.920 8.500 - -! Reaction index: Chemkin #390; RMG #216 -! Library reaction: C3 -! Flux pairs: C7H9(54), C7H9(55); -C7H9(54)=C7H9(55) 8.900e+10 0.330 6.800 - -! Reaction index: Chemkin #391; RMG #217 -! Library reaction: C3 -! Flux pairs: C7H9(55), C7H8(56); C7H9(55), H(4); -C7H9(55)=C7H8(56)+H(4) 6.470e+10 1.220 45.700 - -! Reaction index: Chemkin #392; RMG #218 -! Library reaction: C3 -! Flux pairs: C3H4a(35), C6H9(57); aC3H5(34), C6H9(57); -C3H4a(35)+aC3H5(34)=C6H9(57) 3.960e+03 2.650 11.600 - -! Reaction index: Chemkin #393; RMG #219 -! Library reaction: C3 -! Flux pairs: C6H9(57), prod_2(37); -C6H9(57)=prod_2(37) 9.470e+07 0.850 10.400 - -! Reaction index: Chemkin #394; RMG #220 -! Library reaction: C3 -! Flux pairs: C3H4a(35), C7H11(58); iC4H7(39), C7H11(58); -C3H4a(35)+iC4H7(39)=C7H11(58) 3.700e+01 2.890 9.900 - -! Reaction index: Chemkin #395; RMG #221 -! Library reaction: C3 -! Flux pairs: C7H11(58), prod_4(41); -C7H11(58)=prod_4(41) 1.600e+11 0.270 10.300 - -! Reaction index: Chemkin #396; RMG #222 -! Library reaction: C3 -! Flux pairs: C2H2(22), C5H7(59); aC3H5(34), C5H7(59); -C2H2(22)+aC3H5(34)=C5H7(59) 2.380e+05 2.260 12.300 - -! Reaction index: Chemkin #397; RMG #223 -! Library reaction: C3 -! Flux pairs: C5H7(59), C5H7(60); -C5H7(59)=C5H7(60) 1.290e+09 0.620 9.100 - -! Reaction index: Chemkin #398; RMG #224 -! Library reaction: C3 -! Flux pairs: C5H7(60), CPD(61); C5H7(60), H(4); -C5H7(60)=CPD(61)+H(4) 4.190e+09 1.370 31.900 - -! Reaction index: Chemkin #399; RMG #225 -! Library reaction: C3 -! Flux pairs: C3H3(62), C5H5(63); C2H2(22), C5H5(63); -C3H3(62)+C2H2(22)=C5H5(63) 1.270e+06 2.150 10.400 - -! Reaction index: Chemkin #400; RMG #226 -! Library reaction: C3 -! Flux pairs: C5H5(63), C5H5(64); -C5H5(63)=C5H5(64) 2.880e+10 0.310 12.100 - -! Reaction index: Chemkin #401; RMG #227 -! Library reaction: C3 -! Flux pairs: C5H5(64), CPDyl(65); -C5H5(64)=CPDyl(65) 1.150e+10 0.980 26.900 - -! Reaction index: Chemkin #402; RMG #228 -! Library reaction: C3 -! Flux pairs: C3H4p(43), C6H7(66); C3H3(62), C6H7(66); -C3H4p(43)+C3H3(62)=C6H7(66) 7.040e+03 2.870 9.800 - -! Reaction index: Chemkin #403; RMG #229 -! Library reaction: C3 -! Flux pairs: C6H7(66), C6H7(67); -C6H7(66)=C6H7(67) 3.050e+11 0.120 12.600 - -! Reaction index: Chemkin #404; RMG #230 -! Library reaction: C3 -! Flux pairs: C6H7(67), C6H7(68); -C6H7(67)=C6H7(68) 1.710e+10 1.010 27.800 - -! Reaction index: Chemkin #405; RMG #231 -! Library reaction: C3 -! Flux pairs: C3H4p(43), C6H7(69); C3H3(62), C6H7(69); -C3H4p(43)+C3H3(62)=C6H7(69) 2.850e+02 2.930 11.100 - -! Reaction index: Chemkin #406; RMG #232 -! Library reaction: C3 -! Flux pairs: C6H7(69), C6H7(70); -C6H7(69)=C6H7(70) 4.800e+11 0.100 11.800 - -! Reaction index: Chemkin #407; RMG #233 -! Library reaction: C3 -! Flux pairs: C6H7(70), C6H7(68); -C6H7(70)=C6H7(68) 1.800e+10 1.010 28.200 - -! Reaction index: Chemkin #408; RMG #234 -! Library reaction: C3 -! Flux pairs: C3H4a(35), C6H7(71); C3H3(62), C6H7(71); -C3H4a(35)+C3H3(62)=C6H7(71) 8.500e+02 2.810 8.900 - -! Reaction index: Chemkin #409; RMG #235 -! Library reaction: C3 -! Flux pairs: C6H7(71), C6H7(72); -C6H7(71)=C6H7(72) 3.470e+11 0.150 14.000 - -! Reaction index: Chemkin #410; RMG #236 -! Library reaction: C3 -! Flux pairs: C6H7(72), C6H7(73); -C6H7(72)=C6H7(73) 3.240e+09 1.120 39.400 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.840e-02 2.947e-01 -6.662e-02 3.778e-16 / + CHEB/ 2.782e+00 2.151e-01 -3.007e-02 2.757e-16 / + CHEB/ 3.481e-16 -1.309e-16 2.959e-17 -1.678e-31 / + CHEB/ -2.782e+00 -2.151e-01 3.007e-02 -2.757e-16 / + CHEB/ -8.840e-02 -2.947e-01 6.662e-02 -3.778e-16 / + CHEB/ -2.782e+00 -2.151e-01 3.007e-02 -2.757e-16 / + +! Reaction index: Chemkin #386; RMG #2031 +! PDep reaction: PDepNetwork #21 +! Flux pairs: O(2), CH3O(19); CH3(14), CH3O(19); +O(2)+CH3(14)(+M)=CH3O(19)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.442e+00 8.822e-02 -3.842e-02 1.131e-16 / + CHEB/ -4.861e-02 7.319e-02 -3.074e-02 9.383e-17 / + CHEB/ -1.430e-15 -3.918e-17 1.706e-17 -5.023e-32 / + CHEB/ 4.861e-02 -7.319e-02 3.074e-02 -9.383e-17 / + CHEB/ -3.442e+00 -8.822e-02 3.842e-02 -1.131e-16 / + CHEB/ 4.861e-02 -7.319e-02 3.074e-02 -9.383e-17 / + +! Reaction index: Chemkin #387; RMG #2032 +! PDep reaction: PDepNetwork #28 +! Flux pairs: C2H(21), HCCO(23); O(2), HCCO(23); +C2H(21)+O(2)(+M)=HCCO(23)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.309e+00 2.513e-01 -7.741e-02 3.222e-16 / + CHEB/ -1.178e-01 1.370e-01 -2.323e-02 1.756e-16 / + CHEB/ -1.810e-15 -1.116e-16 3.438e-17 -1.431e-31 / + CHEB/ 1.178e-01 -1.370e-01 2.323e-02 -1.756e-16 / + CHEB/ -3.309e+00 -2.513e-01 7.741e-02 -3.222e-16 / + CHEB/ 1.178e-01 -1.370e-01 2.323e-02 -1.756e-16 / + +! Reaction index: Chemkin #388; RMG #2037 +! PDep reaction: PDepNetwork #60 +! Flux pairs: HCCO(23), CH2CO(25); H(4), CH2CO(25); +HCCO(23)+H(4)(+M)=CH2CO(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.398e+00 1.385e-01 -4.492e-02 1.776e-16 / + CHEB/ -8.810e-02 1.175e-01 -3.523e-02 1.506e-16 / + CHEB/ -1.854e-15 -6.152e-17 1.995e-17 -7.887e-32 / + CHEB/ 8.810e-02 -1.175e-01 3.523e-02 -1.506e-16 / + CHEB/ -3.398e+00 -1.385e-01 4.492e-02 -1.776e-16 / + CHEB/ 8.810e-02 -1.175e-01 3.523e-02 -1.506e-16 / + +! Reaction index: Chemkin #389; RMG #2040 +! PDep reaction: PDepNetwork #84 +! Flux pairs: C2H(21), HCCOH(30); OH(5), HCCOH(30); +C2H(21)+OH(5)(+M)=HCCOH(30)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.678e+00 3.272e-01 -8.042e-02 4.194e-16 / + CHEB/ -1.907e-01 2.026e-01 -2.278e-02 2.598e-16 / + CHEB/ -1.462e-15 -1.453e-16 3.572e-17 -1.863e-31 / + CHEB/ 1.907e-01 -2.026e-01 2.278e-02 -2.598e-16 / + CHEB/ -3.678e+00 -3.272e-01 8.042e-02 -4.194e-16 / + CHEB/ 1.907e-01 -2.026e-01 2.278e-02 -2.598e-16 / + +! Reaction index: Chemkin #390; RMG #2038 +! PDep reaction: PDepNetwork #63 +! Flux pairs: HCCO(23), HCCOH(30); H(4), HCCOH(30); +HCCO(23)+H(4)(+M)=HCCOH(30)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.257e+00 1.384e-01 -4.562e-02 1.774e-16 / + CHEB/ -8.938e-02 1.211e-01 -3.789e-02 1.553e-16 / + CHEB/ -1.591e-15 -6.147e-17 2.026e-17 -7.880e-32 / + CHEB/ 8.938e-02 -1.211e-01 3.789e-02 -1.553e-16 / + CHEB/ -3.257e+00 -1.384e-01 4.562e-02 -1.774e-16 / + CHEB/ 8.938e-02 -1.211e-01 3.789e-02 -1.553e-16 / + +! Reaction index: Chemkin #391; RMG #2033 +! PDep reaction: PDepNetwork #36 +! Flux pairs: C2H3(24), CH2CHO(31); O(2), CH2CHO(31); +C2H3(24)+O(2)(+M)=CH2CHO(31)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.480e+00 3.113e-02 -1.481e-02 3.991e-17 / + CHEB/ -1.823e-02 2.878e-02 -1.365e-02 3.690e-17 / + CHEB/ -1.894e-15 -1.383e-17 6.578e-18 -1.772e-32 / + CHEB/ 1.823e-02 -2.878e-02 1.365e-02 -3.690e-17 / + CHEB/ -3.480e+00 -3.113e-02 1.481e-02 -3.991e-17 / + CHEB/ 1.823e-02 -2.878e-02 1.365e-02 -3.690e-17 / + +! Reaction index: Chemkin #392; RMG #2042 +! PDep reaction: PDepNetwork #227 +! Flux pairs: HCO(12), CH3CHO(32); CH3(14), CH3CHO(32); +HCO(12)+CH3(14)(+M)=CH3CHO(32)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.475e+00 1.997e-01 -5.588e-02 2.560e-16 / + CHEB/ -1.339e-01 1.691e-01 -4.226e-02 2.168e-16 / + CHEB/ -1.868e-15 -8.870e-17 2.481e-17 -1.137e-31 / + CHEB/ 1.339e-01 -1.691e-01 4.226e-02 -2.168e-16 / + CHEB/ -3.475e+00 -1.997e-01 5.588e-02 -2.560e-16 / + CHEB/ 1.339e-01 -1.691e-01 4.226e-02 -2.168e-16 / + +! Reaction index: Chemkin #393; RMG #2039 +! PDep reaction: PDepNetwork #73 +! Flux pairs: CH2CHO(31), CH3CHO(32); H(4), CH3CHO(32); +CH2CHO(31)+H(4)(+M)=CH3CHO(32)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.851e+00 8.734e-02 -2.995e-02 1.120e-16 / + CHEB/ -2.497e-02 8.179e-02 -2.793e-02 1.049e-16 / + CHEB/ -1.995e-15 -3.879e-17 1.330e-17 -4.972e-32 / + CHEB/ 2.497e-02 -8.179e-02 2.793e-02 -1.049e-16 / + CHEB/ -3.851e+00 -8.734e-02 2.995e-02 -1.120e-16 / + CHEB/ 2.497e-02 -8.179e-02 2.793e-02 -1.049e-16 / + +! Reaction index: Chemkin #394; RMG #2044 +! PDep reaction: PDepNetwork #289 +! Flux pairs: ethane(1), C3H8(33); CH2(S)(13), C3H8(33); +ethane(1)+CH2(S)(13)(+M)=C3H8(33)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.857e+00 9.134e-03 -4.787e-03 1.171e-17 / + CHEB/ 1.802e-02 8.611e-03 -4.513e-03 1.104e-17 / + CHEB/ -2.008e-15 -4.057e-18 2.126e-18 -5.200e-33 / + CHEB/ -1.802e-02 -8.611e-03 4.513e-03 -1.104e-17 / + CHEB/ -3.857e+00 -9.134e-03 4.787e-03 -1.171e-17 / + CHEB/ -1.802e-02 -8.611e-03 4.513e-03 -1.104e-17 / + +! Reaction index: Chemkin #395; RMG #2043 +! PDep reaction: PDepNetwork #259 +! Flux pairs: CH4(16), ethane(1); CH2(S)(13), ethane(1); +CH4(16)+CH2(S)(13)(+M)=ethane(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.524e+00 1.919e-02 -9.916e-03 2.460e-17 / + CHEB/ 1.222e-02 1.807e-02 -9.337e-03 2.317e-17 / + CHEB/ -1.465e-15 -8.522e-18 4.404e-18 -1.092e-32 / + CHEB/ -1.222e-02 -1.807e-02 9.337e-03 -2.317e-17 / + CHEB/ -3.524e+00 -1.919e-02 9.916e-03 -2.460e-17 / + CHEB/ -1.222e-02 -1.807e-02 9.337e-03 -2.317e-17 / + +! Reaction index: Chemkin #396; RMG #2041 +! PDep reaction: PDepNetwork #173 +! Flux pairs: CH4(16), CH3CHO(32); CO(10), CH3CHO(32); +CH4(16)+CO(10)(+M)=CH3CHO(32)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.577e+00 4.396e-08 -2.446e-08 5.635e-23 / + CHEB/ 9.464e+00 4.144e-08 -2.306e-08 5.313e-23 / + CHEB/ 9.198e-15 -1.952e-23 1.086e-23 -2.503e-38 / + CHEB/ -9.464e+00 -4.144e-08 2.306e-08 -5.313e-23 / + CHEB/ 1.458e+01 -4.396e-08 2.446e-08 -5.635e-23 / + CHEB/ -9.464e+00 -4.144e-08 2.306e-08 -5.313e-23 / + +! Reaction index: Chemkin #397; RMG #2100 +! PDep reaction: PDepNetwork #308 +! Flux pairs: C2H4(26), C2H5(27); CH3(14), CH2(S)(13); +C2H4(26)+CH3(14)(+M)=C2H5(27)+CH2(S)(13)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.394e+00 -2.661e-02 -1.468e-02 -3.411e-17 / + CHEB/ 8.875e+00 2.189e-02 1.207e-02 2.806e-17 / + CHEB/ 8.875e-15 1.182e-17 6.521e-18 1.515e-32 / + CHEB/ -8.875e+00 -2.189e-02 -1.207e-02 -2.806e-17 / + CHEB/ 1.339e+01 2.661e-02 1.468e-02 3.411e-17 / + CHEB/ -8.875e+00 -2.189e-02 -1.207e-02 -2.806e-17 / + +! Reaction index: Chemkin #398; RMG #2136 +! PDep reaction: PDepNetwork #297 +! Flux pairs: C2H2(22), C2H3(24); CH3(14), CH2(S)(13); +C2H2(22)+CH3(14)(+M)=C2H3(24)+CH2(S)(13)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2200.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.839e+00 -2.019e-03 -1.123e-03 -2.588e-18 / + CHEB/ 9.036e+00 1.654e-03 9.196e-04 2.120e-18 / + CHEB/ 9.000e-15 8.965e-19 4.985e-19 1.149e-33 / + CHEB/ -9.036e+00 -1.654e-03 -9.196e-04 -2.120e-18 / + CHEB/ 1.384e+01 2.019e-03 1.123e-03 2.588e-18 / + CHEB/ -9.036e+00 -1.654e-03 -9.196e-04 -2.120e-18 / END diff --git a/ipython/data/parseSource/input.py b/ipython/data/parseSource/input.py new file mode 100644 index 0000000000..f2e49a7f41 --- /dev/null +++ b/ipython/data/parseSource/input.py @@ -0,0 +1,71 @@ +# Data sources +database( + thermoLibraries = ['primaryThermoLibrary'], + reactionLibraries = [('C3', False)], + seedMechanisms = ['GRI-Mech3.0'], + kineticsDepositories = ['training'], + kineticsFamilies = 'default', + kineticsEstimator = 'rate rules', +) + +# List of species +species( + label='ethane', + reactive=True, + structure=SMILES("CC"), +) + +species( + label='N2', + reactive=False, + structure=adjacencyList(""" + 1 N u0 p1 c0 {2,T} + 2 N u0 p1 c0 {1,T} + """), +) + +# Reaction systems +simpleReactor( + temperature=(1350,'K'), + pressure=(1.0,'bar'), + initialMoleFractions={ + "ethane": 0.1, + "N2": 0.9 + }, + terminationConversion={ + 'ethane': 0.9, + }, + terminationTime=(1e6,'s'), +) + +simulator( + atol=1e-16, + rtol=1e-8, +) + +model( + toleranceKeepInEdge=0.0, + toleranceMoveToCore=0.1, + toleranceInterruptSimulation=0.1, + maximumEdgeSpecies=100000, +) + +options( + units='si', + saveRestartPeriod=None, + generateOutputHTML=True, + generatePlots=False, + saveEdgeSpecies=True, + saveSimulationProfiles=True, + verboseComments=True, +) + +pressureDependence( + method='modified strong collision', + maximumGrainSize=(0.5,'kcal/mol'), + minimumNumberOfGrains=250, + temperatures=(300,2200,'K',2), + pressures=(0.01,100,'bar',3), + interpolation=('Chebyshev', 6, 4), + maximumAtoms=15, + ) diff --git a/ipython/data/parseSource/species_dictionary.txt b/ipython/data/parseSource/species_dictionary.txt index 72129418a8..e65b929c20 100644 --- a/ipython/data/parseSource/species_dictionary.txt +++ b/ipython/data/parseSource/species_dictionary.txt @@ -33,8 +33,8 @@ H2O2(8) 4 H u0 p0 c0 {2,S} CH(9) -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} CO(10) @@ -206,6 +206,10 @@ C3H8(33) 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + Ar 1 Ar u0 p4 c0 @@ -215,10 +219,6 @@ He Ne 1 Ne u0 p4 c0 -N2 -1 N u0 p1 c0 {2,T} -2 N u0 p1 c0 {1,T} - ethane(1) 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} @@ -229,652 +229,3 @@ ethane(1) 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -C3H4a(35) -1 C u0 p0 c0 {3,D} {4,S} {5,S} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -aC3H5(34) -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 C u1 p0 c0 {1,S} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -prod_1(36) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {5,S} -3 C u0 p0 c0 {1,S} {6,D} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 C u1 p0 c0 {2,S} {12,S} {13,S} -6 C u0 p0 c0 {3,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -prod_2(37) -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {6,D} -5 C u1 p0 c0 {2,S} {3,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -prod_3(38) -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {5,S} {6,D} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 C u0 p0 c0 {3,D} {13,S} {14,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} - -iC4H7(39) -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 C u1 p0 c0 {2,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -prod_6(40) -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {2,S} {5,D} -4 C u0 p0 c0 {1,S} {6,D} {7,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 C u0 p0 c0 {4,D} {15,S} {16,S} -7 C u1 p0 c0 {4,S} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -prod_4(41) -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 C u1 p0 c0 {1,S} {3,S} {4,S} -6 C u0 p0 c0 {2,S} {3,S} {7,D} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -prod_5(42) -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {3,S} {6,D} -5 C u0 p0 c0 {2,S} {6,S} {7,D} -6 C u0 p0 c0 {4,D} {5,S} {15,S} -7 C u0 p0 c0 {5,D} {16,S} {17,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} - -C3H4p(43) -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} - -prod_7(44) -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,D} {14,S} {15,S} -6 C u1 p0 c0 {2,S} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -prod_8(45) -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {3,S} {6,D} -5 C u1 p0 c0 {1,S} {2,S} {14,S} -6 C u0 p0 c0 {2,S} {4,D} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} - -prod_9(46) -1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {5,D} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} - -C7H11(47) -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {2,S} {6,D} -5 C u0 p0 c0 {1,S} {7,D} {16,S} -6 C u0 p0 c0 {4,D} {17,S} {18,S} -7 C u1 p0 c0 {3,S} {5,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} - -C7H11(48) -multiplicity 2 -1 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} -2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 C u1 p0 c0 {1,S} {2,S} {3,S} -6 C u0 p0 c0 {1,S} {4,S} {7,D} -7 C u0 p0 c0 {2,S} {6,D} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} - -C7H10(49) -1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {2,S} {6,D} -5 C u0 p0 c0 {1,S} {3,S} {7,D} -6 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u0 p0 c0 {5,D} {6,S} {17,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} - -BD2YL(50) -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C7H9(51) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {5,D} {6,S} -3 C u0 p0 c0 {1,S} {7,D} {8,S} -4 C u0 p0 c0 {1,D} {9,S} {10,S} -5 C u0 p0 c0 {2,D} {11,S} {12,S} -6 C u1 p0 c0 {2,S} {13,S} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9(52) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,S} {6,D} -4 C u0 p0 c0 {3,S} {5,D} {7,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 C u0 p0 c0 {3,D} {13,S} {14,S} -7 C u1 p0 c0 {4,S} {15,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H8(53) -1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {6,D} -3 C u0 p0 c0 {2,S} {5,S} {7,D} -4 C u0 p0 c0 {1,S} {5,D} {10,S} -5 C u0 p0 c0 {3,S} {4,D} {11,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 C u0 p0 c0 {3,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C7H9(54) -multiplicity 2 -1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {3,S} {4,S} {5,D} -3 C u0 p0 c0 {2,S} {6,D} {11,S} -4 C u0 p0 c0 {2,S} {7,D} {12,S} -5 C u0 p0 c0 {2,D} {13,S} {14,S} -6 C u0 p0 c0 {3,D} {15,S} {16,S} -7 C u1 p0 c0 {1,S} {4,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} - -C7H9(55) -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {2,S} {5,D} -4 C u0 p0 c0 {1,S} {6,D} {7,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 C u1 p0 c0 {4,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H8(56) -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,D} {5,S} -3 C u0 p0 c0 {4,S} {6,S} {7,D} -4 C u0 p0 c0 {2,D} {3,S} {11,S} -5 C u0 p0 c0 {2,S} {6,D} {12,S} -6 C u0 p0 c0 {3,S} {5,D} {13,S} -7 C u0 p0 c0 {3,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C6H9(57) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {3,D} {12,S} {13,S} -5 C u0 p0 c0 {6,D} {14,S} {15,S} -6 C u1 p0 c0 {2,S} {5,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C7H11(58) -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {3,S} {5,D} -5 C u0 p0 c0 {4,D} {15,S} {16,S} -6 C u0 p0 c0 {7,D} {17,S} {18,S} -7 C u1 p0 c0 {2,S} {6,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} - -C5H7(59) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 C u1 p0 c0 {3,D} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} - -C5H7(60) -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 C u1 p0 c0 {1,S} {2,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {1,S} {4,D} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} - -CPD(61) -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -C3H3(62) -multiplicity 2 -1 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} - -C5H5(63) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,T} -4 C u1 p0 c0 {2,D} {9,S} -5 C u0 p0 c0 {3,T} {10,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} - -C5H5(64) -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 C u1 p0 c0 {1,S} {4,D} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -CPDyl(65) -multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {5,S} {9,S} -5 C u1 p0 c0 {1,S} {4,S} {10,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} - -C6H7(66) -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {4,D} {12,S} -4 C u1 p0 c0 {2,S} {3,D} -5 C u0 p0 c0 {1,S} {6,T} -6 C u0 p0 c0 {5,T} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} - -C6H7(67) -multiplicity 2 -1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {4,D} {5,S} -4 C u0 p0 c0 {1,S} {3,D} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 C u1 p0 c0 {1,S} {5,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} - -C6H7(68) -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {10,S} -4 C u1 p0 c0 {2,S} {6,S} {11,S} -5 C u0 p0 c0 {3,S} {6,D} {12,S} -6 C u0 p0 c0 {4,S} {5,D} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} - -C6H7(69) -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {5,D} -4 C u0 p0 c0 {1,S} {6,T} -5 C u1 p0 c0 {3,D} {12,S} -6 C u0 p0 c0 {4,T} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} - -C6H7(70) -multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,D} {13,S} -6 C u1 p0 c0 {1,S} {5,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} - -C6H7(71) -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {4,D} {11,S} {12,S} -4 C u1 p0 c0 {1,S} {3,D} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {13,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} - -C6H7(72) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {5,D} -4 C u0 p0 c0 {3,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} -6 C u1 p0 c0 {2,S} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -C6H7(73) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 C u1 p0 c0 {2,S} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - From bfd4b9cc4951a4bb6b28052b04752f890c1095ba Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:32:40 -0400 Subject: [PATCH 19/58] Add new kekulize module Contains methods to generate kekule structure for aromatics --- rmgpy/molecule/kekulize.pyx | 340 ++++++++++++++++++++++++++++++++++++ setup.py | 1 + 2 files changed, 341 insertions(+) create mode 100644 rmgpy/molecule/kekulize.pyx diff --git a/rmgpy/molecule/kekulize.pyx b/rmgpy/molecule/kekulize.pyx new file mode 100644 index 0000000000..0d57be8cfc --- /dev/null +++ b/rmgpy/molecule/kekulize.pyx @@ -0,0 +1,340 @@ +# encoding: utf-8 + +################################################################################ +# +# RMG - Reaction Mechanism Generator +# +# Copyright (c) 2009-2011 by the RMG Team (rmg_dev@mit.edu) +# +# Permission is hereby granted, free of charge, to any person obtaining a +# copy of this software and associated documentation files (the 'Software'), +# to deal in the Software without restriction, including without limitation +# the rights to use, copy, modify, merge, publish, distribute, sublicense, +# and/or sell copies of the Software, and to permit persons to whom the +# Software is furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included in +# all copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER +# DEALINGS IN THE SOFTWARE. +# +################################################################################ + +""" +This module contains functions for kekulization of a aromatic molecule. +The only function that should be used outside of this module is the main +`kekulize()` function. The remaining functions and classes are designed only +to support the kekulization algorithm, and should not be used on their own. + +The basic algorithm is as follows: +1. Identify all aromatic rings in the molecule, based on bond types. +2. For each ring, identify endocyclic and exocyclic bonds. +3. Determine if any bonds in the ring are already defined (not benzene bonds). +4. For the remaining bonds, determine whether or not they can be double bonds. +5. If a clear determination cannot be made, make heuristic based assumption. +6. Continue until all bonds in the ring are determined. +7. Continue until all rings in the molecule are determined. + +Here, `endo` refers to bonds that comprise a given ring, while `exo` refers to +bonds that are connected to atoms in the ring, but not part of the ring itself. + +A key part of the algorithm is use of degree of freedom (DOF) analysis in order +to determine the optimal order to solve the system. Rings and bonds with fewer +DOFs have fewer ways to be to be kekulized, and are generally easier to solve. +Each ring or bond that is fixed reduces the DOF of adjacent rings and bonds, +and the process continues until the entire molecule can be solved. +""" + +from .molecule cimport Atom, Bond, Molecule +from .element import PeriodicSystem + + +cpdef kekulize(Molecule mol): + """ + Kekulize an aromatic molecule in place. If the molecule cannot be kekulized, + an AtomTypeError will be raised. However, the molecule will be left in + a semi-kekulized state. Therefore, if the original molecule needs to be kept, + it is advisable to create a copy before kekulizing. + + Args: :class:`Molecule` object to be kekulized + """ + cdef list ring, rings, aromaticRings, resolvedRings + cdef set endoBonds, exoBonds + cdef Atom atom1, atom2, atom + cdef Bond bond + cdef bint aromatic, successful, bridged + cdef int itercount, maxiter + cdef AromaticRing aromaticRing + + # Get all potentially aromatic rings + rings = mol.getAllCyclesOfSize(6) + + # Identify aromatic rings and categorize endocyclic and exocyclic bonds for each ring + aromaticRings = [] + for ring in rings: + endoBonds = set() + exoBonds = set() + aromatic = True + for atom1 in ring: + # Check if this is a bridged ring + bridged = sum([1 if atom in ring else 0 for atom in atom1.bonds.iterkeys()]) > 2 + for atom2, bond in atom1.bonds.iteritems(): + if bridged and sum([1 if atom in ring else 0 for atom in atom2.bonds.iterkeys()]) > 2: + # This atom2 is the other end of the bridging bond, so don't consider it as a part of the ring + exoBonds.add(bond) + continue + elif atom2 in ring: + if abs(round(bond.order) - bond.order) < 1e-9: + aromatic = False + break + endoBonds.add(bond) + else: + exoBonds.add(bond) + if not aromatic: + break + if aromatic: + # Use an AromaticRing object to store the info about this ring + aromaticRings.append(AromaticRing(atoms=ring, endoBonds=endoBonds, exoBonds=exoBonds)) + + resolvedRings = [] + itercount = 0 + maxiter = 2 * len(aromaticRings) + while aromaticRings and itercount < maxiter: + # Update and sort the remaining rings + prioritizeRings(aromaticRings) + # Take the next ring off the stack + aromaticRing = aromaticRings.pop() + # Try to kekulize this ring + successful = aromaticRing.kekulize() + if successful: + resolvedRings.append(aromaticRing) + else: + # Put it back in the list, which will get resorted by DOF in the next iteration + aromaticRings.append(aromaticRing) + itercount += 1 + + mol.updateAtomTypes(logSpecies=False) + +cdef list prioritizeRings(list aromaticList): + """Update list of AromaticRing objects, then sort by DOF.""" + cdef AromaticRing item, x + for item in aromaticList: + item.update() + return aromaticList.sort(key=lambda x: (x.endoDOF, x.exoDOF), reverse=True) + +cdef list prioritizeBonds(list aromaticList): + """Update list of Aromatic Bond objects, then sort by DOF.""" + cdef AromaticBond item, x + for item in aromaticList: + item.update() + return aromaticList.sort(key=lambda x: (x.doublePossible, not x.doubleRequired, x.endoDOF, x.exoDOF), reverse=True) + +cdef class AromaticRing(object): + """ + Helper class containing information about a single aromatic ring in a molecule. + + DO NOT use outside of this module. This class does not do any aromaticity perception. + """ + cdef list atoms + cdef set endoBonds, exoBonds + cdef public int endoDOF, exoDOF + + def __init__(self, atoms=None, endoBonds=None, exoBonds=None, endoDOF=-1, exoDOF=-1): + self.atoms = atoms + self.endoBonds = endoBonds + self.exoBonds = exoBonds + self.endoDOF = endoDOF + self.exoDOF = exoDOF + + cpdef update(self): + """ + Update the degree of freedom information for this aromatic ring. + + `endoDOF` refers to the number of bonds in the ring without fixed bond orders. + `exoDOF` refers to the number of bonds outside the ring without fixed bond orders. + """ + cdef int endoDOF, exoDOF + cdef Bond bond + + endoDOF = 0 + for bond in self.endoBonds: + if bond.isBenzene(): + # Add one dof for each aromatic bond + endoDOF += 1 + exoDOF = 0 + for bond in self.exoBonds: + if bond.isBenzene(): + # Add one dof for each aromatic bond + exoDOF += 1 + self.endoDOF = endoDOF + self.exoDOF = exoDOF + + cpdef tuple processBonds(self): + """Create AromaticBond objects for each endocyclic bond.""" + cdef list resolved, unresolved + cdef Bond bond0 + cdef AromaticBond aromaticBond + + resolved = [] + unresolved = [] + for bond0 in self.endoBonds: + aromaticBond = AromaticBond(bond=bond0, ringBonds=self.endoBonds) + + if abs(round(bond0.order) - bond0.order) < 1e-9: + # Bond has already been assigned, so mark as resolved + resolved.append(aromaticBond) + elif bond0.isOrder(2.5): + # Bond was incremented, so it must be a double bond + bond0.order = 2 + resolved.append(aromaticBond) + elif bond0.isOrder(0.5): + # Bond was decremented, so it must be a single bond + bond0.order = 1 + resolved.append(aromaticBond) + else: + unresolved.append(aromaticBond) + + assert len(resolved) + len(unresolved) == len(self.endoBonds) + + return resolved, unresolved + + cpdef bint kekulize(self) except -2: + """ + Attempts to kekulize a single aromatic ring in a molecule. + + Returns True if successful, and False otherwise. + """ + cdef list resolved, unresolved + cdef int itercount, maxiter + cdef AromaticBond bond + + resolved, unresolved = self.processBonds() + + # Check status + if len(unresolved) == 0: + return True + + itercount = 0 + maxiter = 2 * len(unresolved) + while unresolved and itercount < maxiter: + # Update and sort the unresolved bonds + prioritizeBonds(unresolved) + # Take the next bond off the stack + bond = unresolved.pop() + + if bond.doublePossible and bond.doubleRequired: + # This bond must be a double bond to satisfy atom valence + bond.bond.order = 2 + resolved.append(bond) + self.endoDOF -= 1 + elif bond.doublePossible and not bond.doubleRequired: + # This could be a double bond, but we don't know for sure + # There are a few cases where it's safe to assume that it is a double bond: + # - All exo bonds are defined, and no endo bonds have been defined + # - Exo bonds adjacent to the current bond are defined, and no endo bonds have been defined + # - Exo bonds adjacent to the current bond are not defined, but one adjacent endo bond is defined + # - This is the last undefined endo bond + if ((self.endoDOF == 6 and self.exoDOF == 0) + or (self.endoDOF == 6 and bond.exoDOF == 0) + or (bond.endoDOF == 1 and (bond.exoDOF == 1 or bond.exoDOF == 2)) + or self.endoDOF == 1): + # Go ahead an assume this bond is double + bond.bond.order = 2 + resolved.append(bond) + self.endoDOF -= 1 + else: + # Come back to this bond later + unresolved.append(bond) + else: + # Double bond is not possible, so it must be a single bond + bond.bond.order = 1 + resolved.append(bond) + self.endoDOF -= 1 + + itercount += 1 + + if unresolved: + # We've hit the iteration limit, but could not solve the ring + return False + + return True + +cdef class AromaticBond(object): + """ + Helper class containing information about a single aromatic bond in a molecule. + + DO NOT use outside of this module. This class does not do any aromaticity perception. + """ + cdef Bond bond + cdef set ringBonds + cdef public int endoDOF, exoDOF + cdef public bint doublePossible, doubleRequired + + def __init__(self, bond=None, ringBonds=None, endoDOF=-1, exoDOF=-1, doublePossible=True, doubleRequired=False): + self.bond = bond + self.ringBonds = ringBonds + self.endoDOF = endoDOF + self.exoDOF = exoDOF + self.doublePossible = doublePossible + self.doubleRequired = doubleRequired + + cpdef update(self): + """ + Update the local degree of freedom information for this aromatic bond. + The DOF counts do not include the bond itself, only its adjacent bonds. + + `endoDOF` refers to the number of adjacent bonds in the ring without fixed bond orders. + `exoDOF` refers to the number of adjacent bonds outside the ring without fixed bond orders. + """ + cdef dict bondOrders, valences + cdef Atom atom + cdef Bond bond + cdef int endoDOF, exoDOF, occupied, uncertain, available + + valences = PeriodicSystem.valences + + endoDOF = 0 + exoDOF = 0 + for atom in [self.bond.atom1, self.bond.atom2]: + occupied = 0 + uncertain = 0 + # Count electrons in bonds + for bond in atom.bonds.itervalues(): + if abs(round(bond.order) - bond.order) < 1e-9: + # This is a fixed bond, either single or double + occupied += int(round(bond.order)) + elif bond.isBenzene(): + # The atom has a benzene bond, so at least one electron is occupied, but there is a second uncertain electron + occupied += 1 + uncertain += 1 + if bond is not self.bond: + if bond in self.ringBonds: + endoDOF += 1 + else: + exoDOF += 1 + else: + ValueError('Unexpected bond order {0}.'.format(bond.order)) + # Count radicals and lone pairs + occupied += atom.radicalElectrons + occupied += 2 * atom.lonePairs + # Valence calculation to determine available electrons + available = valences[atom.element.symbol] - occupied + if available < 0: + ValueError('Atom {0} cannot have negative available valence.'.format(atom)) + elif available == 0: + # There are no extra electrons available, so this bond cannot be a double bond + self.doublePossible = False + elif available == 1 and uncertain == 1: + # There is an extra electron available, but the current bond is the only uncertain one, + # so it must be a double bond + self.doubleRequired = True + + self.endoDOF = endoDOF + self.exoDOF = exoDOF + diff --git a/setup.py b/setup.py index 8bf8f641ab..b0567732cb 100644 --- a/setup.py +++ b/setup.py @@ -79,6 +79,7 @@ def getMainExtensionModules(): Extension('rmgpy.molecule.inchi', ['rmgpy/molecule/inchi.py'], include_dirs=['.']), Extension('rmgpy.molecule.resonance', ['rmgpy/molecule/resonance.py'], include_dirs=['.']), Extension('rmgpy.molecule.pathfinder', ['rmgpy/molecule/pathfinder.py'], include_dirs=['.']), + Extension('rmgpy.molecule.kekulize', ['rmgpy/molecule/kekulize.pyx'], include_dirs=['.']), # Pressure dependence Extension('rmgpy.pdep.collision', ['rmgpy/pdep/collision.pyx']), Extension('rmgpy.pdep.configuration', ['rmgpy/pdep/configuration.pyx']), From 01c03c55d46f03fe7c29803efd4f2119a22bd43a Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:32:47 -0400 Subject: [PATCH 20/58] Add unit tests for classes within kekulize module --- rmgpy/molecule/kekulizeTest.py | 54 ++++++++++++++++++++++++++++++++++ 1 file changed, 54 insertions(+) create mode 100644 rmgpy/molecule/kekulizeTest.py diff --git a/rmgpy/molecule/kekulizeTest.py b/rmgpy/molecule/kekulizeTest.py new file mode 100644 index 0000000000..c088b46b67 --- /dev/null +++ b/rmgpy/molecule/kekulizeTest.py @@ -0,0 +1,54 @@ +import unittest +from external.wip import work_in_progress + +from rmgpy.molecule import Molecule +from rmgpy.molecule.kekulize import * + +class KekulizeTest(unittest.TestCase): + + def setUp(self): + """To be run before each test.""" + molecule = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""") + bonds = set() + for atom in molecule.atoms: + bonds.update(atom.bonds.values()) + + ringAtoms, ringBonds = molecule.getAromaticRings() + + self.aromaticRing = AromaticRing(ringAtoms[0], set(ringBonds[0]), bonds - set(ringBonds[0])) + + def testAromaticRing(self): + self.aromaticRing.update() + + self.assertEqual(self.aromaticRing.endoDOF, 6) + self.assertEqual(self.aromaticRing.exoDOF, 0) + + result = self.aromaticRing.kekulize() + + self.assertTrue(result) + + def testAromaticBond(self): + resolved, unresolved = self.aromaticRing.processBonds() + + self.assertEqual(len(resolved), 0) + self.assertEqual(len(unresolved), 6) + + for bond in unresolved: + bond.update() + self.assertEqual(bond.endoDOF, 2) + self.assertEqual(bond.exoDOF, 0) + self.assertTrue(bond.doublePossible) + self.assertFalse(bond.doubleRequired) From ba65ebdcc78a0af2d5e94030105b60919d3da5ff Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:32:49 -0400 Subject: [PATCH 21/58] Use new kekulize method for generateKekuleStructure Replaces conversion to/from RDKitMol --- rmgpy/molecule/resonance.py | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index ffc7df3f29..ebcc0b0592 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -48,11 +48,9 @@ import cython -import rmgpy.molecule.generator as generator -import rmgpy.molecule.parser as parser - from .graph import Vertex, Edge, Graph, getVertexConnectivityValue from .molecule import Atom, Bond, Molecule +from .kekulize import kekulize from .atomtype import AtomTypeError import rmgpy.molecule.pathfinder as pathfinder @@ -502,20 +500,22 @@ def generateKekuleStructure(mol): Returns a single Kekule structure as an element of a list of length 1. If there's an error (eg. in RDKit) then it just returns an empty list. """ - cython.declare(atom=Atom) + cython.declare(atom=Atom, molecule=Molecule) + for atom in mol.atoms: if atom.atomType.label == 'Cb' or atom.atomType.label == 'Cbf': break else: return [] - + + molecule = mol.copy(deep=True) + try: - rdkitmol = generator.toRDKitMol(mol) # This perceives aromaticity - isomer = parser.fromRDKitMol(Molecule(), rdkitmol) # This step Kekulizes the molecule - except ValueError: + kekulize(molecule) + except AtomTypeError: return [] - isomer.updateAtomTypes(logSpecies=False) - return [isomer] + + return [molecule] def generateOppositeKekuleStructure(mol): """ From 276cb9aca7351e146e9bed65b15422baa6146eb8 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:32:52 -0400 Subject: [PATCH 22/58] Add unit tests for generateKekuleStructure() --- rmgpy/molecule/resonanceTest.py | 305 ++++++++++++++++++++++++++++++++ 1 file changed, 305 insertions(+) diff --git a/rmgpy/molecule/resonanceTest.py b/rmgpy/molecule/resonanceTest.py index 6c69ae6085..dfccc2a136 100644 --- a/rmgpy/molecule/resonanceTest.py +++ b/rmgpy/molecule/resonanceTest.py @@ -336,6 +336,311 @@ def testAromaticResonanceStructures(self): self.assertTrue(result1[0].isIsomorphic(result2[0])) self.assertTrue(result1[0].isIsomorphic(result3[0])) + def testKekulizeBenzene(self): + """Test that we can kekulize benzene.""" + arom = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""") + keku = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""") + out = generateKekuleStructure(arom) + + self.assertEqual(len(out), 1) + self.assertTrue(out[0].isIsomorphic(keku)) + + def testKekulizeNaphthalene(self): + """Test that we can kekulize naphthalene.""" + arom = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {8,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {10,B} {17,S} +6 C u0 p0 c0 {2,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {11,S} +8 C u0 p0 c0 {3,B} {7,B} {12,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""") + out = generateKekuleStructure(arom) + + self.assertEqual(len(out), 1) + self.assertFalse(out[0].isAromatic()) + + bonds = set() + for atom in out[0].atoms: + for bond in atom.bonds.itervalues(): + bonds.add(bond) + dBonds = 0 + for bond in bonds: + if bond.isDouble(): + dBonds += 1 + + self.assertEqual(dBonds, 5) + + def testKekulizePhenanthrene(self): + """Test that we can kekulize phenanthrene.""" + arom = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {9,B} +3 C u0 p0 c0 {1,B} {6,B} {10,B} +4 C u0 p0 c0 {2,B} {7,B} {8,B} +5 C u0 p0 c0 {1,B} {12,B} {17,S} +6 C u0 p0 c0 {3,B} {7,B} {18,S} +7 C u0 p0 c0 {4,B} {6,B} {19,S} +8 C u0 p0 c0 {4,B} {13,B} {20,S} +9 C u0 p0 c0 {2,B} {14,B} {23,S} +10 C u0 p0 c0 {3,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {15,S} +12 C u0 p0 c0 {5,B} {11,B} {16,S} +13 C u0 p0 c0 {8,B} {14,B} {21,S} +14 C u0 p0 c0 {9,B} {13,B} {22,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +""") + out = generateKekuleStructure(arom) + + self.assertEqual(len(out), 1) + self.assertFalse(out[0].isAromatic()) + + bonds = set() + for atom in out[0].atoms: + for bond in atom.bonds.itervalues(): + bonds.add(bond) + dBonds = 0 + for bond in bonds: + if bond.isDouble(): + dBonds += 1 + + self.assertEqual(dBonds, 7) + + def testKekulizePyrene(self): + """Test that we can kekulize pyrene.""" + arom = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {7,B} {8,B} +4 C u0 p0 c0 {2,B} {9,B} {10,B} +5 C u0 p0 c0 {2,B} {11,B} {12,B} +6 C u0 p0 c0 {1,B} {13,B} {14,B} +7 C u0 p0 c0 {3,B} {15,B} {18,S} +8 C u0 p0 c0 {3,B} {9,B} {19,S} +9 C u0 p0 c0 {4,B} {8,B} {20,S} +10 C u0 p0 c0 {4,B} {16,B} {21,S} +11 C u0 p0 c0 {5,B} {16,B} {23,S} +12 C u0 p0 c0 {5,B} {13,B} {24,S} +13 C u0 p0 c0 {6,B} {12,B} {25,S} +14 C u0 p0 c0 {6,B} {15,B} {26,S} +15 C u0 p0 c0 {7,B} {14,B} {17,S} +16 C u0 p0 c0 {10,B} {11,B} {22,S} +17 H u0 p0 c0 {15,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {16,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +""") + out = generateKekuleStructure(arom) + + self.assertEqual(len(out), 1) + self.assertFalse(out[0].isAromatic()) + + bonds = set() + for atom in out[0].atoms: + for bond in atom.bonds.itervalues(): + bonds.add(bond) + dBonds = 0 + for bond in bonds: + if bond.isDouble(): + dBonds += 1 + + self.assertEqual(dBonds, 8) + + def testKekulizeCorannulene(self): + """Test that we can kekulize corannulene.""" + arom = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {2,B} {5,B} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {10,B} +3 C u0 p0 c0 {2,B} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {6,B} +5 C u0 p0 c0 {1,B} {4,B} {7,B} +6 C u0 p0 c0 {4,B} {12,B} {13,B} +7 C u0 p0 c0 {5,B} {14,B} {15,B} +8 C u0 p0 c0 {1,B} {16,B} {20,B} +9 C u0 p0 c0 {3,B} {11,B} {17,B} +10 C u0 p0 c0 {2,B} {18,B} {19,B} +11 C u0 p0 c0 {9,B} {12,B} {21,S} +12 C u0 p0 c0 {6,B} {11,B} {22,S} +13 C u0 p0 c0 {6,B} {14,B} {23,S} +14 C u0 p0 c0 {7,B} {13,B} {24,S} +15 C u0 p0 c0 {7,B} {16,B} {25,S} +16 C u0 p0 c0 {8,B} {15,B} {26,S} +17 C u0 p0 c0 {9,B} {18,B} {27,S} +18 C u0 p0 c0 {10,B} {17,B} {28,S} +19 C u0 p0 c0 {10,B} {20,B} {29,S} +20 C u0 p0 c0 {8,B} {19,B} {30,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {15,S} +26 H u0 p0 c0 {16,S} +27 H u0 p0 c0 {17,S} +28 H u0 p0 c0 {18,S} +29 H u0 p0 c0 {19,S} +30 H u0 p0 c0 {20,S} +""") + out = generateKekuleStructure(arom) + + self.assertEqual(len(out), 1) + self.assertFalse(out[0].isAromatic()) + + bonds = set() + for atom in out[0].atoms: + for bond in atom.bonds.itervalues(): + bonds.add(bond) + dBonds = 0 + for bond in bonds: + if bond.isDouble(): + dBonds += 1 + + self.assertEqual(dBonds, 10) + + def testKekulizeCoronene(self): + """Test that we can kekulize coronene.""" + arom = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {2,B} {6,B} {12,B} +2 C u0 p0 c0 {1,B} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {10,B} +6 C u0 p0 c0 {1,B} {5,B} {11,B} +7 C u0 p0 c0 {2,B} {14,B} {15,B} +8 C u0 p0 c0 {3,B} {16,B} {17,B} +9 C u0 p0 c0 {4,B} {18,B} {19,B} +10 C u0 p0 c0 {5,B} {20,B} {21,B} +11 C u0 p0 c0 {6,B} {22,B} {23,B} +12 C u0 p0 c0 {1,B} {13,B} {24,B} +13 C u0 p0 c0 {12,B} {14,B} {25,S} +14 C u0 p0 c0 {7,B} {13,B} {26,S} +15 C u0 p0 c0 {7,B} {16,B} {27,S} +16 C u0 p0 c0 {8,B} {15,B} {28,S} +17 C u0 p0 c0 {8,B} {18,B} {29,S} +18 C u0 p0 c0 {9,B} {17,B} {30,S} +19 C u0 p0 c0 {9,B} {20,B} {31,S} +20 C u0 p0 c0 {10,B} {19,B} {32,S} +21 C u0 p0 c0 {10,B} {22,B} {33,S} +22 C u0 p0 c0 {11,B} {21,B} {34,S} +23 C u0 p0 c0 {11,B} {24,B} {35,S} +24 C u0 p0 c0 {12,B} {23,B} {36,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {15,S} +28 H u0 p0 c0 {16,S} +29 H u0 p0 c0 {17,S} +30 H u0 p0 c0 {18,S} +31 H u0 p0 c0 {19,S} +32 H u0 p0 c0 {20,S} +33 H u0 p0 c0 {21,S} +34 H u0 p0 c0 {22,S} +35 H u0 p0 c0 {23,S} +36 H u0 p0 c0 {24,S} +""") + out = generateKekuleStructure(arom) + + self.assertEqual(len(out), 1) + self.assertFalse(out[0].isAromatic()) + + bonds = set() + for atom in out[0].atoms: + for bond in atom.bonds.itervalues(): + bonds.add(bond) + dBonds = 0 + for bond in bonds: + if bond.isDouble(): + dBonds += 1 + + self.assertEqual(dBonds, 12) + + def testKekulizeBridgedAromatic(self): + """Test that we can kekulize a bridged polycyclic aromatic species.""" + arom = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {2,B} {3,S} {6,B} +2 C u0 p0 c0 {1,B} {3,B} {11,S} +3 C u0 p0 c0 {1,S} {2,B} {4,B} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {10,B} +6 C u0 p0 c0 {1,B} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {8,B} {13,S} +8 C u0 p0 c0 {7,B} {9,B} {14,S} +9 C u0 p0 c0 {8,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +""") + out = generateKekuleStructure(arom) + + self.assertEqual(len(out), 1) + self.assertFalse(out[0].isAromatic()) + + bonds = set() + for atom in out[0].atoms: + for bond in atom.bonds.itervalues(): + bonds.add(bond) + dBonds = 0 + for bond in bonds: + if bond.isDouble(): + dBonds += 1 + + self.assertEqual(dBonds, 5) + def testKekulizeResonanceIsomer(self): """ Tests that an aromatic molecule returns at least one Kekulized resonance isomer. From 1a034bf4715423a3e2e73ea270ce579604ea528d Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:32:54 -0400 Subject: [PATCH 23/58] Add error handling for adding lpsolve constraints Print molecule information before raising error --- rmgpy/molecule/resonance.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index ebcc0b0592..1985662166 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -47,6 +47,7 @@ """ import cython +import logging from .graph import Vertex, Edge, Graph, getVertexConnectivityValue from .molecule import Atom, Bond, Molecule @@ -751,7 +752,13 @@ def _clarOptimization(mol, constraints=None, maxNum=None): # Add constraints to problem if provided if constraints is not None: for constraint in constraints: - lpsolve('add_constraint', lp, constraint[0], '<=', constraint[1]) + try: + lpsolve('add_constraint', lp, constraint[0], '<=', constraint[1]) + except: + logging.error('Unable to add constraint: {0} <= {1}'.format(constraint[0], constraint[1])) + logging.error('Cannot complete Clar optimization for {0}.'.format(str(mol))) + logging.error(mol.toAdjacencyList()) + raise status = lpsolve('solve', lp) objVal, solution = lpsolve('get_solution', lp)[0:2] From 78b4db6389aefddd746d3d2ea6357bc7a5f2a6c1 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:32:57 -0400 Subject: [PATCH 24/58] Add method Graph.getAllSimpleCyclesOfSize() Similar to Graph.getAllCyclesOfSize(), but only returns monocyclic cycles. --- rmgpy/molecule/graph.pxd | 2 ++ rmgpy/molecule/graph.pyx | 24 ++++++++++++++++++++++++ 2 files changed, 26 insertions(+) diff --git a/rmgpy/molecule/graph.pxd b/rmgpy/molecule/graph.pxd index ea6aa50828..4eca744ef2 100644 --- a/rmgpy/molecule/graph.pxd +++ b/rmgpy/molecule/graph.pxd @@ -129,6 +129,8 @@ cdef class Graph: cpdef list getAllCyclesOfSize(self, int size) + cpdef list getAllSimpleCyclesOfSize(self, int size) + cpdef list __exploreCyclesRecursively(self, list chain, list cycles) cpdef list getSmallestSetOfSmallestRings(self) diff --git a/rmgpy/molecule/graph.pyx b/rmgpy/molecule/graph.pyx index ef0c842af3..c70c8c8162 100644 --- a/rmgpy/molecule/graph.pyx +++ b/rmgpy/molecule/graph.pyx @@ -835,6 +835,30 @@ cdef class Graph: return cycleSetList + cpdef list getAllSimpleCyclesOfSize(self, int size): + """ + Return a list of all non-duplicate monocyclic rings with length 'size'. + + Naive approach by eliminating polycyclic rings that are returned by + ``getAllCyclicsOfSize``. + """ + cdef list cycleList + cdef int i + cdef Vertex vertex + + cycleList = self.getAllCyclesOfSize(size) + + i = 0 + while i < len(cycleList): + for vertex in cycleList[i]: + internalConnectivity = sum([1 if vertex2 in cycleList[i] else 0 for vertex2 in vertex.edges.iterkeys()]) + if internalConnectivity > 2: + del cycleList[i] + break + else: + i += 1 + + return cycleList cpdef list __exploreCyclesRecursively(self, list chain, list cycles): """ From 9894be0a90224aa634669d5cd5dd5a8a86c8eec1 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:32:59 -0400 Subject: [PATCH 25/58] Add unit test for Graph.getAllSimpleCyclesOfSize() --- rmgpy/molecule/graphTest.py | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/rmgpy/molecule/graphTest.py b/rmgpy/molecule/graphTest.py index 8662bc1f85..9d80accff3 100644 --- a/rmgpy/molecule/graphTest.py +++ b/rmgpy/molecule/graphTest.py @@ -545,6 +545,23 @@ def test_getAllCyclesOfSize(self): self.assertEqual(len(cycleList[0]), 4) self.assertEqual(len(cycleList[1]), 4) + def test_getAllSimpleCyclesOfSize(self): + """ + Test the Graph.getAllSimpleCyclesOfSize() method. + """ + cycleList = self.graph.getAllCyclesOfSize(6) + self.assertEqual(len(cycleList), 0) + edge = Edge(self.graph.vertices[0], self.graph.vertices[3]) + self.graph.addEdge(edge) # To create a cycle of length 4 + edge = Edge(self.graph.vertices[0], self.graph.vertices[5]) + self.graph.addEdge(edge) # To create a cycle of length 6 and another cycle of length 4 + cycleList = self.graph.getAllSimpleCyclesOfSize(4) + self.assertEqual(len(cycleList), 2) + self.assertEqual(len(cycleList[0]), 4) + self.assertEqual(len(cycleList[1]), 4) + cycleList = self.graph.getAllSimpleCyclesOfSize(6) + self.assertEqual(len(cycleList), 0) + def test_getSmallestSetOfSmallestRings(self): """ Test the Graph.getSmallestSetOfSmallestRings() method. From edfab46c0c13f5acb89f9e2d2e384718f44e9c7d Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:33:01 -0400 Subject: [PATCH 26/58] Get all simple rings instead of SSSR for aromaticity methods Switch to using Molecule.getAllSimpleCyclesOfSize(6) to retrieve rings for aromaticity detection instead of getSmallestSetOfSmallestRings. This solves issues with non-deterministic return values from getSSSR, particularly in the case of bridged rings. Applies to getAromaticSSSR and generateAromaticResonanceStructures. Molecule.getAromaticSSSR was renamed to getAromaticRings. --- rmgpy/molecule/molecule.pxd | 4 ++-- rmgpy/molecule/molecule.py | 22 ++++++++--------- rmgpy/molecule/moleculeTest.py | 38 +++++++++++++++--------------- rmgpy/molecule/resonance.py | 43 +++++++++++++++++----------------- 4 files changed, 52 insertions(+), 55 deletions(-) diff --git a/rmgpy/molecule/molecule.pxd b/rmgpy/molecule/molecule.pxd index a8f7fc1403..c46eb591cb 100644 --- a/rmgpy/molecule/molecule.pxd +++ b/rmgpy/molecule/molecule.pxd @@ -210,12 +210,12 @@ cdef class Molecule(Graph): cpdef bint isRadical(self) except -2 - cpdef bint isArylRadical(self, list ASSSR=?) except -2 + cpdef bint isArylRadical(self, list aromaticRings=?) except -2 cpdef int calculateSymmetryNumber(self) except -1 cpdef list generateResonanceIsomers(self) - cpdef tuple getAromaticSSSR(self, list SSSR=?) + cpdef tuple getAromaticRings(self, list rings=?) cpdef list getDeterministicSmallestSetOfSmallestRings(self) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 0b4f500440..7c96a7f203 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -1555,17 +1555,17 @@ def isRadical(self): return True return False - def isArylRadical(self, ASSSR=None): + def isArylRadical(self, aromaticRings=None): """ Return ``True`` if the molecule only contains aryl radicals, ie. radical on an aromatic ring, or ``False`` otherwise. """ cython.declare(atom=Atom, radList=list) - if ASSSR is None: - ASSSR = self.getAromaticSSSR()[0] + if aromaticRings is None: + aromaticRings = self.getAromaticRings()[0] total = self.getRadicalCount() - aromaticAtoms = set([atom for atom in itertools.chain.from_iterable(ASSSR)]) + aromaticAtoms = set([atom for atom in itertools.chain.from_iterable(aromaticRings)]) aryl = sum([atom.radicalElectrons for atom in aromaticAtoms]) return total == aryl @@ -1672,9 +1672,9 @@ def toGroup(self): return group - def getAromaticSSSR(self, SSSR=None): + def getAromaticRings(self, rings=None): """ - Returns the smallest set of smallest aromatic rings as a list of atoms and a list of bonds + Returns all aromatic rings as a list of atoms and a list of bonds. Identifies rings using `Graph.getSmallestSetOfSmallestRings()`, then uses RDKit to perceive aromaticity. RDKit uses an atom-based pi-electron counting algorithm to check aromaticity based on Huckel's Rule. @@ -1684,16 +1684,14 @@ def getAromaticSSSR(self, SSSR=None): by RMG, and not by RDKit. """ cython.declare(rdAtomIndices=dict, aromaticRings=list, aromaticBonds=list) - cython.declare(rings=list, ring0=list, i=cython.int, atom1=Atom, atom2=Atom) + cython.declare(ring0=list, i=cython.int, atom1=Atom, atom2=Atom) from rdkit.Chem.rdchem import BondType AROMATIC = BondType.AROMATIC - if SSSR is None: - SSSR = self.getSmallestSetOfSmallestRings() - - rings = [ring0 for ring0 in SSSR if len(ring0) == 6] + if rings is None: + rings = self.getAllSimpleCyclesOfSize(6) if not rings: return [], [] @@ -1829,4 +1827,4 @@ def getDeterministicSmallestSetOfSmallestRings(self): for i in range(len(cycleList)): cycleList[i] = [self.vertices[vertices.index(v)] for v in cycleList[i]] - return cycleList \ No newline at end of file + return cycleList diff --git a/rmgpy/molecule/moleculeTest.py b/rmgpy/molecule/moleculeTest.py index db791fb851..fb4b5403c2 100644 --- a/rmgpy/molecule/moleculeTest.py +++ b/rmgpy/molecule/moleculeTest.py @@ -1947,45 +1947,45 @@ def testFromAdjacencyListWithIsotopes(self): self.assertTrue(exp.isIsomorphic(calc)) def testAromaticityPerceptionBenzene(self): - """Test aromaticity perception via getAromaticSSSR for benzene.""" + """Test aromaticity perception via getAromaticRings for benzene.""" mol = Molecule(SMILES='c1ccccc1') - asssr, aromaticBonds = mol.getAromaticSSSR() - self.assertEqual(len(asssr), 1) + aromaticAtoms, aromaticBonds = mol.getAromaticRings() + self.assertEqual(len(aromaticAtoms), 1) self.assertEqual(len(aromaticBonds), 1) for bond in aromaticBonds[0]: - self.assertTrue(bond.atom1 in asssr[0] and bond.atom2 in asssr[0]) + self.assertTrue(bond.atom1 in aromaticAtoms[0] and bond.atom2 in aromaticAtoms[0]) def testAromaticityPerceptionTetralin(self): - """Test aromaticity perception via getAromaticSSSR for tetralin.""" + """Test aromaticity perception via getAromaticRings for tetralin.""" mol = Molecule(SMILES='c1ccc2c(c1)CCCC2') - asssr, aromaticBonds = mol.getAromaticSSSR() - self.assertEqual(len(asssr), 1) + aromaticAtoms, aromaticBonds = mol.getAromaticRings() + self.assertEqual(len(aromaticAtoms), 1) self.assertEqual(len(aromaticBonds), 1) for bond in aromaticBonds[0]: - self.assertTrue(bond.atom1 in asssr[0] and bond.atom2 in asssr[0]) + self.assertTrue(bond.atom1 in aromaticAtoms[0] and bond.atom2 in aromaticAtoms[0]) def testAromaticityPerceptionBiphenyl(self): - """Test aromaticity perception via getAromaticSSSR for biphenyl.""" + """Test aromaticity perception via getAromaticRings for biphenyl.""" mol = Molecule(SMILES='c1ccc(cc1)c2ccccc2') - asssr, aromaticBonds = mol.getAromaticSSSR() - self.assertEqual(len(asssr), 2) + aromaticAtoms, aromaticBonds = mol.getAromaticRings() + self.assertEqual(len(aromaticAtoms), 2) self.assertEqual(len(aromaticBonds), 2) - for index in range(len(asssr)): + for index in range(len(aromaticAtoms)): for bond in aromaticBonds[index]: - self.assertTrue(bond.atom1 in asssr[index] and bond.atom2 in asssr[index]) + self.assertTrue(bond.atom1 in aromaticAtoms[index] and bond.atom2 in aromaticAtoms[index]) def testAromaticityPerceptionAzulene(self): - """Test aromaticity perception via getAromaticSSSR for azulene.""" + """Test aromaticity perception via getAromaticRings for azulene.""" mol = Molecule(SMILES='c1cccc2cccc2c1') - asssr, aromaticBonds = mol.getAromaticSSSR() - self.assertEqual(len(asssr), 0) + aromaticAtoms, aromaticBonds = mol.getAromaticRings() + self.assertEqual(len(aromaticAtoms), 0) self.assertEqual(len(aromaticBonds), 0) def testAromaticityPerceptionFuran(self): - """Test aromaticity perception via getAromaticSSSR for furan.""" + """Test aromaticity perception via getAromaticRings for furan.""" mol = Molecule(SMILES='c1ccoc1') - asssr, aromaticBonds = mol.getAromaticSSSR() - self.assertEqual(len(asssr), 0) + aromaticAtoms, aromaticBonds = mol.getAromaticRings() + self.assertEqual(len(aromaticAtoms), 0) self.assertEqual(len(aromaticBonds), 0) def testArylRadicalTrue(self): diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index 1985662166..fde3243acb 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -112,13 +112,13 @@ def analyzeMolecule(mol): } if features['isCyclic']: - ASSSR = mol.getAromaticSSSR()[0] - if len(ASSSR) > 0: + aromaticRings = mol.getAromaticRings()[0] + if len(aromaticRings) > 0: features['isAromatic'] = True - if len(ASSSR) > 1: + if len(aromaticRings) > 1: features['isPolycyclicAromatic'] = True if features['isRadical'] and features['isAromatic']: - features['isArylRadical'] = mol.isArylRadical(ASSSR) + features['isArylRadical'] = mol.isArylRadical(aromaticRings) for atom in mol.vertices: if atom.isNitrogen(): features['hasNitrogen'] = True @@ -427,7 +427,7 @@ def generateAromaticResonanceStructures(mol, features=None): In certain cases where multiple forms have the same number of aromatic rings, multiple structures will be returned. If there's an error (eg. in RDKit) it just returns an empty list. """ - cython.declare(molecule=Molecule, SSSR=list, rings=list, aromaticBonds=list, kekuleList=list, + cython.declare(molecule=Molecule, rings=list, aromaticBonds=list, kekuleList=list, maxNum=cython.int, molList=list, newMolList=list, ring=list, bond=Bond) if features is None: @@ -439,11 +439,10 @@ def generateAromaticResonanceStructures(mol, features=None): molecule = mol.copy(deep=True) # First get all rings in the molecule - SSSR = molecule.getSmallestSetOfSmallestRings() - rings = [ring0 for ring0 in SSSR if len(ring0) == 6] + rings = molecule.getAllSimpleCyclesOfSize(6) # Then determine which ones are aromatic - aromaticBonds = molecule.getAromaticSSSR(SSSR)[1] + aromaticBonds = molecule.getAromaticRings(rings)[1] # If the species is a radical and the number of aromatic rings is less than the number of total rings, # then there is a chance that the radical can be shifted to a location that increases the number of aromatic rings. @@ -459,7 +458,7 @@ def generateAromaticResonanceStructures(mol, features=None): # Iterate through the adjacent resonance structures and keep the structures with the most aromatic rings for mol0 in kekuleList: - aromaticBonds = mol0.getAromaticSSSR()[1] + aromaticBonds = mol0.getAromaticRings()[1] if len(aromaticBonds) > maxNum: maxNum = len(aromaticBonds) molList = [(mol0, aromaticBonds)] @@ -532,7 +531,7 @@ def generateOppositeKekuleStructure(mol): molecule = mol.copy(deep=True) - aromaticBonds = molecule.getAromaticSSSR()[1] + aromaticBonds = molecule.getAromaticRings()[1] # We can only do this for single ring aromatics for now if len(aromaticBonds) != 1: @@ -617,7 +616,7 @@ def generateClarStructures(mol): Returns a list of :class:`Molecule` objects corresponding to the Clar structures. """ - cython.declare(output=list, molList=list, newmol=Molecule, asssr=list, bonds=list, solution=list, + cython.declare(output=list, molList=list, newmol=Molecule, aromaticRings=list, bonds=list, solution=list, y=list, x=list, index=cython.int, bond=Bond, ring=list) if not mol.isCyclic(): @@ -627,13 +626,13 @@ def generateClarStructures(mol): molList = [] - for newmol, asssr, bonds, solution in output: + for newmol, aromaticRings, bonds, solution in output: # The solution includes a part corresponding to rings, y, and a part corresponding to bonds, x, using # nomenclature from the paper. In y, 1 means the ring as a sextet, 0 means it does not. # In x, 1 corresponds to a double bond, 0 either means a single bond or the bond is part of a sextet. - y = solution[0:len(asssr)] - x = solution[len(asssr):] + y = solution[0:len(aromaticRings)] + x = solution[len(aromaticRings):] # Apply results to molecule - double bond locations first for index, bond in enumerate(bonds): @@ -645,7 +644,7 @@ def generateClarStructures(mol): raise ValueError('Unaccepted bond value {0} obtained from optimization.'.format(x[index])) # Then apply locations of aromatic sextets by converting to benzene bonds - for index, ring in enumerate(asssr): + for index, ring in enumerate(aromaticRings): if y[index] == 1: _clarTransformation(newmol, ring) @@ -677,7 +676,7 @@ def _clarOptimization(mol, constraints=None, maxNum=None): Hansen, P.; Zheng, M. The Clar Number of a Benzenoid Hydrocarbon and Linear Programming. J. Math. Chem. 1994, 15 (1), 93–107. """ - cython.declare(molecule=Molecule, asssr=list, exo=list, l=cython.int, m=cython.int, n=cython.int, + cython.declare(molecule=Molecule, aromaticRings=list, exo=list, l=cython.int, m=cython.int, n=cython.int, a=list, objective=list, status=cython.int, solution=list, innerSolutions=list) from lpsolve55 import lpsolve @@ -689,14 +688,14 @@ def _clarOptimization(mol, constraints=None, maxNum=None): # Make a copy of the molecule so we don't destroy the original molecule = mol.copy(deep=True) - asssr = molecule.getAromaticSSSR()[0] + aromaticRings = molecule.getAromaticRings()[0] - if not asssr: + if not aromaticRings: return [] # Get list of atoms that are in rings atoms = set() - for ring in asssr: + for ring in aromaticRings: atoms.update(ring) atoms = list(atoms) @@ -718,7 +717,7 @@ def _clarOptimization(mol, constraints=None, maxNum=None): exo.append(None) # Dimensions - l = len(asssr) + l = len(aromaticRings) m = len(atoms) n = l + len(bonds) @@ -726,7 +725,7 @@ def _clarOptimization(mol, constraints=None, maxNum=None): # Part of equality constraint Ax=b a = [] for atom in atoms: - inRing = [1 if atom in ring else 0 for ring in asssr] + inRing = [1 if atom in ring else 0 for ring in aromaticRings] inBond = [1 if atom in [bond.atom1, bond.atom2] else 0 for bond in bonds] a.append(inRing + inBond) @@ -799,7 +798,7 @@ def _clarOptimization(mol, constraints=None, maxNum=None): except ILPSolutionError: innerSolutions = [] - return innerSolutions + [(molecule, asssr, bonds, solution)] + return innerSolutions + [(molecule, aromaticRings, bonds, solution)] def _clarTransformation(mol, aromaticRing): From 14676e8a718dee4105ef77188a3299f225b61ac8 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:33:03 -0400 Subject: [PATCH 27/58] Improve handling of false positives during aromaticity detection Previously, if any ring in the molecule was falsely identified as aromatic by RDKit, then generateAromaticResonanceStructures would completely give up on trying to make the aromatic form. Now, the algorithm will go through each ring in the molecule that has been identified as aromatic, and create a final molecule with as many aromatic rings as possible, ignoring false positives. --- rmgpy/molecule/resonance.py | 46 ++++++++++++++++++++++++++++++++++--- 1 file changed, 43 insertions(+), 3 deletions(-) diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index fde3243acb..d7c774770d 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -48,6 +48,7 @@ import cython import logging +import itertools from .graph import Vertex, Edge, Graph, getVertexConnectivityValue from .molecule import Atom, Bond, Molecule @@ -427,8 +428,9 @@ def generateAromaticResonanceStructures(mol, features=None): In certain cases where multiple forms have the same number of aromatic rings, multiple structures will be returned. If there's an error (eg. in RDKit) it just returns an empty list. """ - cython.declare(molecule=Molecule, rings=list, aromaticBonds=list, kekuleList=list, - maxNum=cython.int, molList=list, newMolList=list, ring=list, bond=Bond) + cython.declare(molecule=Molecule, rings=list, aromaticBonds=list, kekuleList=list, maxNum=cython.int, molList=list, + newMolList=list, ring=list, bond=Bond, order=float, originalBonds=list, originalOrder=list, + i=cython.int, counter=cython.int) if features is None: features = analyzeMolecule(mol) @@ -475,6 +477,14 @@ def generateAromaticResonanceStructures(mol, features=None): for mol0, aromaticBonds in molList: if not aromaticBonds: continue + # Save original bond orders in case this doesn't work out + originalBonds = [] + for ring in aromaticBonds: + originalOrder = [] + for bond in ring: + originalOrder.append(bond.order) + originalBonds.append(originalOrder) + # Change bond types to benzene bonds for all aromatic rings for ring in aromaticBonds: for bond in ring: bond.order = 1.5 @@ -482,7 +492,37 @@ def generateAromaticResonanceStructures(mol, features=None): try: mol0.updateAtomTypes(logSpecies=False) except AtomTypeError: - continue + # If this didn't work the first time, then there might be a ring that is not actually aromatic + # Reset our changes + for ring, originalOrder in itertools.izip(aromaticBonds, originalBonds): + for bond, order in itertools.izip(ring, originalOrder): + bond.order = order + # Try to make each ring aromatic, one by one + i = 0 + counter = 0 + while i < len(aromaticBonds) and counter < 2*len(aromaticBonds): + counter += 1 + originalOrder = [] + for bond in aromaticBonds[i]: + originalOrder.append(bond.order) + bond.order = 1.5 + try: + mol0.updateAtomTypes(logSpecies=False) + except AtomTypeError: + # This ring could not be made aromatic, possibly because it depends on other rings + # Undo changes + for bond, order in itertools.izip(aromaticBonds[i], originalOrder): + bond.order = order + # Move it to the end of the list, and go on to the next ring + aromaticBonds.append(aromaticBonds.pop(i)) + continue + else: + # We're done with this ring, so go on to the next ring + i += 1 + # If we didn't end up making any of the rings aromatic, then this molecule is not actually aromatic + if i == 0: + # Move onto next molecule in the list + continue for mol1 in newMolList: if mol1.isIsomorphic(mol0): From 9ea5a131885751ff286e688bfca554e9a124b2ad Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:33:05 -0400 Subject: [PATCH 28/58] Add unit tests for resonance of complex polycyclic aromatics Includes tests for a bridged polycylic where SSSR is not reliable and polycyclics where one ring is falsely identified as aromatic. --- rmgpy/molecule/resonanceTest.py | 116 ++++++++++++++++++++++++++++++++ 1 file changed, 116 insertions(+) diff --git a/rmgpy/molecule/resonanceTest.py b/rmgpy/molecule/resonanceTest.py index dfccc2a136..1b2dfafc56 100644 --- a/rmgpy/molecule/resonanceTest.py +++ b/rmgpy/molecule/resonanceTest.py @@ -336,6 +336,122 @@ def testAromaticResonanceStructures(self): self.assertTrue(result1[0].isIsomorphic(result2[0])) self.assertTrue(result1[0].isIsomorphic(result3[0])) + def testBridgedAromatic(self): + """Test that we can handle bridged aromatics. + + This is affected by how we perceive rings. Using getSmallestSetOfSmallestRings gives + non-deterministic output, so using getAllCyclesOfSize allows this test to pass.""" + mol = Molecule(SMILES='c12c3cccc1c3ccc2') + arom = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {2,B} {3,B} {8,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {4,S} {6,B} +4 C u0 p0 c0 {2,B} {3,S} {7,B} +5 C u0 p0 c0 {2,B} {9,B} {11,S} +6 C u0 p0 c0 {3,B} {9,B} {13,S} +7 C u0 p0 c0 {4,B} {10,B} {14,S} +8 C u0 p0 c0 {1,B} {10,B} {16,S} +9 C u0 p0 c0 {5,B} {6,B} {12,S} +10 C u0 p0 c0 {7,B} {8,B} {15,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {8,S} +""") + + out = generateResonanceStructures(mol) + + self.assertEqual(len(out), 3) + self.assertTrue(arom.isIsomorphic(out[1])) + + def testPolycyclicAromaticWithNonAromaticRing(self): + """Test that we can make aromatic resonance structures when there is a pseudo-aromatic ring. + + This applies in cases where RDKit misidentifies one ring as aromatic, but there are other + rings in the molecule that are actually aromatic.""" + mol = Molecule(SMILES='c1c2cccc1C(=C)C=[C]2') + arom = Molecule().fromAdjacencyList(""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,B} {5,B} +2 C u0 p0 c0 {1,S} {8,S} {9,D} +3 C u0 p0 c0 {4,B} {6,B} {10,S} +4 C u0 p0 c0 {1,B} {3,B} {11,S} +5 C u0 p0 c0 {1,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {2,S} {10,D} {15,S} +9 C u0 p0 c0 {2,D} {16,S} {17,S} +10 C u1 p0 c0 {3,S} {8,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +""") + + out = generateResonanceStructures(mol) + + self.assertEqual(len(out), 2) + self.assertTrue(arom.isIsomorphic(out[1])) + + def testPolycyclicAromaticWithNonAromaticRing2(self): + """Test that we can make aromatic resonance structures when there is a pseudo-aromatic ring. + + This applies in cases where RDKit misidentifies one ring as aromatic, but there are other + rings in the molecule that are actually aromatic.""" + mol = Molecule(SMILES='C=C(C1=CC2=C(C=C1C=C3)C4=CC5=CC=CC=C5C=C4C=C2)C3=C') + arom = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {4,S} {6,B} {11,B} +2 C u0 p0 c0 {3,B} {5,B} {12,B} +3 C u0 p0 c0 {2,B} {9,B} {13,B} +4 C u0 p0 c0 {1,S} {10,S} {23,D} +5 C u0 p0 c0 {2,B} {11,B} {20,B} +6 C u0 p0 c0 {1,B} {12,B} {15,S} +7 C u0 p0 c0 {8,B} {13,B} {17,B} +8 C u0 p0 c0 {7,B} {14,B} {18,B} +9 C u0 p0 c0 {3,B} {14,B} {19,B} +10 C u0 p0 c0 {4,S} {16,S} {24,D} +11 C u0 p0 c0 {1,B} {5,B} {25,S} +12 C u0 p0 c0 {2,B} {6,B} {26,S} +13 C u0 p0 c0 {3,B} {7,B} {29,S} +14 C u0 p0 c0 {8,B} {9,B} {34,S} +15 C u0 p0 c0 {6,S} {16,D} {27,S} +16 C u0 p0 c0 {10,S} {15,D} {28,S} +17 C u0 p0 c0 {7,B} {21,B} {30,S} +18 C u0 p0 c0 {8,B} {22,B} {33,S} +19 C u0 p0 c0 {9,B} {20,B} {35,S} +20 C u0 p0 c0 {5,B} {19,B} {36,S} +21 C u0 p0 c0 {17,B} {22,B} {31,S} +22 C u0 p0 c0 {18,B} {21,B} {32,S} +23 C u0 p0 c0 {4,D} {37,S} {38,S} +24 C u0 p0 c0 {10,D} {39,S} {40,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {15,S} +28 H u0 p0 c0 {16,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {17,S} +31 H u0 p0 c0 {21,S} +32 H u0 p0 c0 {22,S} +33 H u0 p0 c0 {18,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {19,S} +36 H u0 p0 c0 {20,S} +37 H u0 p0 c0 {23,S} +38 H u0 p0 c0 {23,S} +39 H u0 p0 c0 {24,S} +40 H u0 p0 c0 {24,S} +""") + + out = generateResonanceStructures(mol) + + self.assertEqual(len(out), 4) + self.assertTrue(arom.isIsomorphic(out[1])) + def testKekulizeBenzene(self): """Test that we can kekulize benzene.""" arom = Molecule().fromAdjacencyList(""" From 01ada3ff16236cd81735c2d4c76e4e6910ae4efc Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:33:07 -0400 Subject: [PATCH 29/58] Add returnMapping option to generator.toOBMol Analagous to returnMapping option of toRDKitMol --- rmgpy/molecule/generator.pxd | 2 +- rmgpy/molecule/generator.py | 9 ++++++++- 2 files changed, 9 insertions(+), 2 deletions(-) diff --git a/rmgpy/molecule/generator.pxd b/rmgpy/molecule/generator.pxd index 7a3b4b80d6..74d2bba097 100644 --- a/rmgpy/molecule/generator.pxd +++ b/rmgpy/molecule/generator.pxd @@ -17,7 +17,7 @@ cpdef str toSMARTS(Molecule mol) cpdef str toSMILES(Molecule mol) -cpdef toOBMol(Molecule mol) +cpdef toOBMol(Molecule mol, bint returnMapping=*) cpdef toRDKitMol(Molecule mol, bint removeHs=*, bint returnMapping=*, bint sanitize=*) diff --git a/rmgpy/molecule/generator.py b/rmgpy/molecule/generator.py index a18058728e..5c068781b6 100644 --- a/rmgpy/molecule/generator.py +++ b/rmgpy/molecule/generator.py @@ -261,19 +261,23 @@ def toSMILES(mol): return Chem.MolToSmiles(rdkitmol, kekuleSmiles=True) return Chem.MolToSmiles(rdkitmol) -def toOBMol(mol): +def toOBMol(mol, returnMapping=False): """ Convert a molecular structure to an OpenBabel OBMol object. Uses `OpenBabel `_ to perform the conversion. """ + # Sort the atoms to ensure consistent output + mol.sortAtoms() atoms = mol.vertices + obAtomIds = {} # dictionary of OB atom IDs obmol = openbabel.OBMol() for atom in atoms: a = obmol.NewAtom() a.SetAtomicNum(atom.number) a.SetFormalCharge(atom.charge) + obAtomIds[atom] = a.GetId() orders = {1: 1, 2: 2, 3: 3, 1.5: 5} for atom1 in mol.vertices: for atom2, bond in atom1.edges.iteritems(): @@ -285,6 +289,9 @@ def toOBMol(mol): obmol.AssignSpinMultiplicity(True) + if returnMapping: + return obmol, obAtomIds + return obmol def debugRDKitMol(rdmol, level=logging.INFO): From af60f2b4d9943d958ba9b42d0002495bd8184f82 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:33:09 -0400 Subject: [PATCH 30/58] Fallback to OB if RDKit does not work for aromaticity detection For example, if the molecule has N with valence > 3 --- rmgpy/molecule/molecule.py | 73 ++++++++++++++++++++++++++------------ 1 file changed, 50 insertions(+), 23 deletions(-) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 7c96a7f203..161a16308f 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -1683,11 +1683,10 @@ def getAromaticRings(self, rings=None): The method currently restricts aromaticity to six-membered carbon-only rings. This is a limitation imposed by RMG, and not by RDKit. """ - cython.declare(rdAtomIndices=dict, aromaticRings=list, aromaticBonds=list) + cython.declare(rdAtomIndices=dict, obAtomIds=dict, aromaticRings=list, aromaticBonds=list) cython.declare(ring0=list, i=cython.int, atom1=Atom, atom2=Atom) from rdkit.Chem.rdchem import BondType - AROMATIC = BondType.AROMATIC if rings is None: @@ -1698,28 +1697,56 @@ def getAromaticRings(self, rings=None): try: rdkitmol, rdAtomIndices = generator.toRDKitMol(self, removeHs=False, returnMapping=True) except ValueError: + logging.warning('Unable to check aromaticity by converting to RDKit Mol.') + else: + aromaticRings = [] + aromaticBonds = [] + for ring0 in rings: + aromaticBondsInRing = [] + # Figure out which atoms and bonds are aromatic and reassign appropriately: + for i, atom1 in enumerate(ring0): + if not atom1.isCarbon(): + # all atoms in the ring must be carbon in RMG for our definition of aromatic + break + for atom2 in ring0[i + 1:]: + if self.hasBond(atom1, atom2): + if rdkitmol.GetBondBetweenAtoms(rdAtomIndices[atom1], + rdAtomIndices[atom2]).GetBondType() is AROMATIC: + aromaticBondsInRing.append(self.getBond(atom1, atom2)) + else: # didn't break so all atoms are carbon + if len(aromaticBondsInRing) == 6: + aromaticRings.append(ring0) + aromaticBonds.append(aromaticBondsInRing) + + return aromaticRings, aromaticBonds + + logging.info('Trying to use OpenBabel to check aromaticity.') + try: + obmol, obAtomIds = generator.toOBMol(self, returnMapping=True) + except ImportError: + logging.warning('Unable to check aromaticity by converting for OB Mol.') return [], [] - - aromaticRings = [] - aromaticBonds = [] - for ring0 in rings: - aromaticBondsInRing = [] - # Figure out which atoms and bonds are aromatic and reassign appropriately: - for i, atom1 in enumerate(ring0): - if not atom1.isCarbon(): - # all atoms in the ring must be carbon in RMG for our definition of aromatic - break - for atom2 in ring0[i + 1:]: - if self.hasBond(atom1, atom2): - if rdkitmol.GetBondBetweenAtoms(rdAtomIndices[atom1], - rdAtomIndices[atom2]).GetBondType() is AROMATIC: - aromaticBondsInRing.append(self.getBond(atom1, atom2)) - else: # didn't break so all atoms are carbon - if len(aromaticBondsInRing) == 6: - aromaticRings.append(ring0) - aromaticBonds.append(aromaticBondsInRing) - - return aromaticRings, aromaticBonds + else: + aromaticRings = [] + aromaticBonds = [] + for ring0 in rings: + aromaticBondsInRing = [] + # Figure out which atoms and bonds are aromatic and reassign appropriately: + for i, atom1 in enumerate(ring0): + if not atom1.isCarbon(): + # all atoms in the ring must be carbon in RMG for our definition of aromatic + break + for atom2 in ring0[i + 1:]: + if self.hasBond(atom1, atom2): + if obmol.GetBond(obmol.GetAtomById(obAtomIds[atom1]), + obmol.GetAtomById(obAtomIds[atom2])).IsAromatic(): + aromaticBondsInRing.append(self.getBond(atom1, atom2)) + else: # didn't break so all atoms are carbon + if len(aromaticBondsInRing) == 6: + aromaticRings.append(ring0) + aromaticBonds.append(aromaticBondsInRing) + + return aromaticRings, aromaticBonds def getDeterministicSmallestSetOfSmallestRings(self): """ From f2e654f36c56a1558f64120a0b3605acb96b9882 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:33:11 -0400 Subject: [PATCH 31/58] Also apply other resonance algorithms to aromatic species Previously, other algorithms like lone pair <=> radical and N5dd <=> N5t were not being applied to aromatic species. --- rmgpy/molecule/resonance.py | 20 +++++++++----------- 1 file changed, 9 insertions(+), 11 deletions(-) diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index d7c774770d..3f49a13e98 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -78,14 +78,10 @@ def populateResonanceAlgorithms(features=None): generateClarStructures, ] else: - if features['isAromatic']: - methodList.append(generateAromaticResonanceStructures) - methodList.append(generateKekuleStructure) - if features['isPolycyclicAromatic']: - methodList.append(generateClarStructures) - else: - methodList.append(generateOppositeKekuleStructure) - if features['isRadical'] and not features['isArylRadical']: + # If the molecule is aromatic, then radical resonance has already been considered + # If the molecule was falsely identified as aromatic, then isArylRadical will still accurately capture + # cases where the radical is in an orbital that is orthogonal to the pi orbitals. + if features['isRadical'] and not features['isAromatic'] and not features['isArylRadical']: methodList.append(generateAdjacentResonanceStructures) if features['hasNitrogen']: methodList.append(generateN5dd_N5tsResonanceStructures) @@ -170,6 +166,7 @@ def generateResonanceStructures(mol): else: newMolList = [] + # Special handling for aromatic species if len(newMolList) > 0: if features['isRadical'] and not features['isArylRadical']: if features['isPolycyclicAromatic']: @@ -200,9 +197,10 @@ def generateResonanceStructures(mol): # Add the newly generated structures to the original list # This is not optimal, but is a temporary measure to ensure compatability until other issues are fixed molList.extend(newMolList) - else: - methodList = populateResonanceAlgorithms(features) - _generateResonanceStructures(molList, methodList) + + # Generate remaining resonance structures + methodList = populateResonanceAlgorithms(features) + _generateResonanceStructures(molList, methodList) return molList From 06d67a49fc142e860a927758c8d879d23576c5dc Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:33:13 -0400 Subject: [PATCH 32/58] Add unit tests for aromatic species with other resonance types Such as lone pair <=> radical and N5dd <=> N5t --- rmgpy/molecule/resonanceTest.py | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/rmgpy/molecule/resonanceTest.py b/rmgpy/molecule/resonanceTest.py index 1b2dfafc56..677ecf2e68 100644 --- a/rmgpy/molecule/resonanceTest.py +++ b/rmgpy/molecule/resonanceTest.py @@ -25,7 +25,7 @@ def testAzide(self): """Test resonance structure generation for ethyl azide Simple case for N5dd <=> N5t resonance""" - molList = generateResonanceStructures(Molecule(SMILES="CCN=N=[N-]")) + molList = generateResonanceStructures(Molecule(SMILES="CCN=[N+]=[N-]")) self.assertEqual(len(molList), 3) self.assertTrue(all([any([atom.charge != 0 for atom in mol.vertices]) for mol in molList])) @@ -71,6 +71,16 @@ def testMethylPhenanthreneRadical(self): molList = generateResonanceStructures(Molecule(SMILES="[CH2]C1=CC=CC2C3=CC=CC=C3C=CC=21")) self.assertEqual(len(molList), 9) + def testAromaticWithLonePairResonance(self): + """Test resonance structure generation for aromatic species with lone pair <=> radical resonance""" + molList = generateResonanceStructures(Molecule(SMILES="c1ccccc1CC=N[O]")) + self.assertEqual(len(molList), 6) + + def testAromaticWithNResonance(self): + """Test resonance structure generation for aromatic species with N5dd <=> N5t resonance""" + molList = generateResonanceStructures(Molecule(SMILES="c1ccccc1CCN=[N+]=[N-]")) + self.assertEqual(len(molList), 6) + def testC13H11Rad(self): """Test resonance structure generation for p-methylbenzylbenzene radical From 26dca29420a849424dc870257d80f0da838c903d Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:33:15 -0400 Subject: [PATCH 33/58] Add error handling when calling clarOptimization --- rmgpy/molecule/resonance.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index 3f49a13e98..3377b950f1 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -660,7 +660,11 @@ def generateClarStructures(mol): if not mol.isCyclic(): return [] - output = _clarOptimization(mol) + try: + output = _clarOptimization(mol) + except ILPSolutionError: + # The optimization algorithm did not work on the first iteration + return [] molList = [] From c7e3a25c7bac6edc438171dced09bb4c0fa68fe6 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 13 Apr 2017 19:33:18 -0400 Subject: [PATCH 34/58] Add flag for Clar structure generation To make it easier to turn it off in cases where its not needed --- rmgpy/molecule/resonance.pxd | 2 +- rmgpy/molecule/resonance.py | 20 +++++++++++++------- rmgpy/molecule/resonanceTest.py | 5 +++++ 3 files changed, 19 insertions(+), 8 deletions(-) diff --git a/rmgpy/molecule/resonance.pxd b/rmgpy/molecule/resonance.pxd index d8be1bb7ec..a2ee838943 100644 --- a/rmgpy/molecule/resonance.pxd +++ b/rmgpy/molecule/resonance.pxd @@ -5,7 +5,7 @@ cpdef list populateResonanceAlgorithms(dict features=?) cpdef dict analyzeMolecule(Molecule mol) -cpdef list generateResonanceStructures(Molecule mol) +cpdef list generateResonanceStructures(Molecule mol, bint clarStructures=?) cpdef list _generateResonanceStructures(list molList, list methodList, bint copy=?) diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index 3377b950f1..f5a5919929 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -126,7 +126,7 @@ def analyzeMolecule(mol): return features -def generateResonanceStructures(mol): +def generateResonanceStructures(mol, clarStructures=True): """ Generate and return all of the resonance structures for the input molecule. @@ -170,17 +170,23 @@ def generateResonanceStructures(mol): if len(newMolList) > 0: if features['isRadical'] and not features['isArylRadical']: if features['isPolycyclicAromatic']: - _generateResonanceStructures(newMolList, [generateKekuleStructure]) - _generateResonanceStructures(newMolList, [generateAdjacentResonanceStructures]) - _generateResonanceStructures(newMolList, [generateClarStructures]) - # Remove non-aromatic structures under the assumption that they aren't important resonance contributors - newMolList = [m for m in newMolList if m.isAromatic()] + if clarStructures: + _generateResonanceStructures(newMolList, [generateKekuleStructure]) + _generateResonanceStructures(newMolList, [generateAdjacentResonanceStructures]) + _generateResonanceStructures(newMolList, [generateClarStructures]) + # Remove non-aromatic structures under the assumption that they aren't important resonance contributors + newMolList = [m for m in newMolList if m.isAromatic()] + else: + pass else: _generateResonanceStructures(newMolList, [generateKekuleStructure, generateOppositeKekuleStructure]) _generateResonanceStructures(newMolList, [generateAdjacentResonanceStructures]) elif features['isPolycyclicAromatic']: - _generateResonanceStructures(newMolList, [generateClarStructures]) + if clarStructures: + _generateResonanceStructures(newMolList, [generateClarStructures]) + else: + pass else: # The molecule is an aryl radical or stable mono-ring aromatic # In this case, generate the kekulized form diff --git a/rmgpy/molecule/resonanceTest.py b/rmgpy/molecule/resonanceTest.py index 677ecf2e68..142b39a8e0 100644 --- a/rmgpy/molecule/resonanceTest.py +++ b/rmgpy/molecule/resonanceTest.py @@ -81,6 +81,11 @@ def testAromaticWithNResonance(self): molList = generateResonanceStructures(Molecule(SMILES="c1ccccc1CCN=[N+]=[N-]")) self.assertEqual(len(molList), 6) + def testNoClarStructures(self): + """Test that we can turn off Clar structure generation.""" + molList = generateResonanceStructures(Molecule(SMILES='C1=CC=CC2C3=CC=CC=C3C=CC=21'), clarStructures=False) + self.assertEqual(len(molList), 2) + def testC13H11Rad(self): """Test resonance structure generation for p-methylbenzylbenzene radical From 1b013b55356a3a97ee59ad76afd2eef4dabb3e6a Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:41:34 -0400 Subject: [PATCH 35/58] Add kekulize method to Molecule class --- rmgpy/molecule/molecule.pxd | 2 ++ rmgpy/molecule/molecule.py | 10 ++++++++++ 2 files changed, 12 insertions(+) diff --git a/rmgpy/molecule/molecule.pxd b/rmgpy/molecule/molecule.pxd index c46eb591cb..47ed002a1f 100644 --- a/rmgpy/molecule/molecule.pxd +++ b/rmgpy/molecule/molecule.pxd @@ -219,3 +219,5 @@ cdef class Molecule(Graph): cpdef tuple getAromaticRings(self, list rings=?) cpdef list getDeterministicSmallestSetOfSmallestRings(self) + + cpdef kekulize(self) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 161a16308f..c917d8d16f 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -57,6 +57,7 @@ import rmgpy.molecule.parser as parser import rmgpy.molecule.generator as generator import rmgpy.molecule.resonance as resonance +from .kekulize import kekulize ################################################################################ @@ -1855,3 +1856,12 @@ def getDeterministicSmallestSetOfSmallestRings(self): cycleList[i] = [self.vertices[vertices.index(v)] for v in cycleList[i]] return cycleList + + def kekulize(self): + """ + Kekulizes an aromatic molecule. + """ + try: + kekulize(self) + except AtomTypeError: + logging.error('Unable to kekulize molecule:/n{0}'.format(self.toAdjacencyList())) From 7c0b3fca58313b8b857d750b78c5e53ec9472a6e Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:41:42 -0400 Subject: [PATCH 36/58] Add increment/decrement bond properties for Cb/Cbf --- rmgpy/molecule/atomtype.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index 099ff86774..c4ceadfd5b 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -389,8 +389,8 @@ def getFeatures(self): atomTypes['Ct' ].setActions(incrementBond=[], decrementBond=['Cd','CO','CS'], formBond=['Ct'], breakBond=['Ct'], incrementRadical=['Ct'], decrementRadical=['Ct'], incrementLonePair=['Ct'], decrementLonePair=['Ct']) atomTypes['CO' ].setActions(incrementBond=['Cdd'], decrementBond=['Cs'], formBond=['CO'], breakBond=['CO'], incrementRadical=['CO'], decrementRadical=['CO'], incrementLonePair=['CO'], decrementLonePair=['CO']) atomTypes['CS' ].setActions(incrementBond=['Cdd'], decrementBond=['Cs'], formBond=['CS'], breakBond=['CS'], incrementRadical=['CS'], decrementRadical=['CS'], incrementLonePair=['CS'], decrementLonePair=['CS']) -atomTypes['Cb' ].setActions(incrementBond=[], decrementBond=[], formBond=['Cb'], breakBond=['Cb'], incrementRadical=['Cb'], decrementRadical=['Cb'], incrementLonePair=[], decrementLonePair=[]) -atomTypes['Cbf' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['Cb' ].setActions(incrementBond=['Cb'], decrementBond=['Cb'], formBond=['Cb'], breakBond=['Cb'], incrementRadical=['Cb'], decrementRadical=['Cb'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['Cbf' ].setActions(incrementBond=['Cbf'], decrementBond=['Cb'], formBond=[], breakBond=['Cb'], incrementRadical=['Cbf'], decrementRadical=['Cbf'], incrementLonePair=[], decrementLonePair=[]) atomTypes['N' ].setActions(incrementBond=['N'], decrementBond=['N'], formBond=['N'], breakBond=['N'], incrementRadical=['N'], decrementRadical=['N'], incrementLonePair=['N'], decrementLonePair=['N']) atomTypes['N1sc'].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=['N1s'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['N1s','N2s']) From af0fcf797e0bec7b3659f6dac5c17ba62816d09a Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:41:44 -0400 Subject: [PATCH 37/58] Handle benzene bond modifications in GroupBond Convert them to single/double bonds as appropriate, for accurate product template matching. --- rmgpy/molecule/group.py | 14 +++++++++++--- 1 file changed, 11 insertions(+), 3 deletions(-) diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 098e846781..38dea0a812 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -758,8 +758,16 @@ def __changeBond(self, order): newOrder = [value + order for value in self.order] if any([value < 0 or value > 3 for value in newOrder]): raise ActionError('Unable to update Bond due to CHANGE_BOND action: Invalid resulting order "{0}".'.format(newOrder)) - # Set the new bond orders, removing any duplicates - self.order = list(set(newOrder)) + # Change any modified benzene orders to the appropriate stable order + newOrder = set(newOrder) + if 0.5 in newOrder: + newOrder.remove(0.5) + newOrder.add(1) + if 2.5 in newOrder: + newOrder.remove(2.5) + newOrder.add(2) + # Set the new bond orders + self.order = list(newOrder) def applyAction(self, action): """ @@ -2097,4 +2105,4 @@ def mergeGroups(self, other): for bond in bondsToRemove: mergedGroup.removeBond(bond) - return mergedGroup \ No newline at end of file + return mergedGroup From 8e32fd4b8caa6c29e3c08992700b661199914d51 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:41:47 -0400 Subject: [PATCH 38/58] Add `props` attribute to Group --- rmgpy/molecule/group.pxd | 1 + rmgpy/molecule/group.py | 22 +++++++++++++++------- 2 files changed, 16 insertions(+), 7 deletions(-) diff --git a/rmgpy/molecule/group.pxd b/rmgpy/molecule/group.pxd index 49f3236c0f..0fbe0b3b4e 100644 --- a/rmgpy/molecule/group.pxd +++ b/rmgpy/molecule/group.pxd @@ -108,6 +108,7 @@ cdef class GroupBond(Edge): cdef class Group(Graph): + cdef public dict props cdef public list multiplicity # These read-only attribues act as a "fingerprint" for accelerating diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 38dea0a812..82109c9640 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -852,22 +852,30 @@ def makeBond(self, molecule, atom1, atom2): class Group(Graph): """ A representation of a molecular substructure group using a graph data - type, extending the :class:`Graph` class. The `atoms` and `bonds` attributes - are aliases for the `vertices` and `edges` attributes, and store - :class:`GroupAtom` and :class:`GroupBond` objects, respectively. - Corresponding alias methods have also been provided. + type, extending the :class:`Graph` class. The attributes are: + + =================== =================== ==================================== + Attribute Type Description + =================== =================== ==================================== + `atoms` ``list`` Aliases for the `vertices` storing :class:`GroupAtom` + `multiplicity` ``list`` Range of multiplicities accepted for the group + `props` ``dict`` Dictionary of arbitrary properties/flags classifying state of Group object + =================== =================== ==================================== + + Corresponding alias methods to Molecule have also been provided. """ - def __init__(self, atoms=None, multiplicity=None): + def __init__(self, atoms=None, props=None, multiplicity=None): Graph.__init__(self, atoms) - self.multiplicity = multiplicity if multiplicity else [] + self.props = props or {} + self.multiplicity = multiplicity or [] self.update() def __reduce__(self): """ A helper function used when pickling an object. """ - return (Group, (self.vertices,)) + return (Group, (self.vertices, self.props)) def _repr_png_(self): """ From 06a4105046e27db56d4dcd0e2cec4f636dde39b5 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:41:49 -0400 Subject: [PATCH 39/58] Redistribute electrons after changing a benzene bond --- rmgpy/data/kinetics/family.py | 15 ++++++++++++++- 1 file changed, 14 insertions(+), 1 deletion(-) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index 0e51020d33..dc78ccf8c0 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -204,6 +204,7 @@ def __apply(self, struct, doForward, unique): """ pattern = isinstance(struct, Group) + struct.props['validAromatic'] = True for action in self.actions: if action[0] in ['CHANGE_BOND', 'FORM_BOND', 'BREAK_BOND']: @@ -225,6 +226,8 @@ def __apply(self, struct, doForward, unique): if action[0] == 'CHANGE_BOND': info = int(info) bond = struct.getBond(atom1, atom2) + if bond.isBenzene(): + struct.props['validAromatic'] = False if doForward: atom1.applyAction(['CHANGE_BOND', label1, info, label2]) atom2.applyAction(['CHANGE_BOND', label1, info, label2]) @@ -849,7 +852,8 @@ def generateProductTemplate(self, reactants0): productStructures = [] for reactantStructure in reactantStructures: productStructure = self.applyRecipe(reactantStructure, forward=True, unique=False) - productStructures.append(productStructure) + if productStructure: + productStructures.append(productStructure) # Fourth, remove duplicates from the lists productStructureList = [[] for i in range(len(productStructures[0]))] @@ -1095,6 +1099,15 @@ def applyRecipe(self, reactantStructures, forward=True, unique=True): self.forwardRecipe.applyForward(reactantStructure, unique) else: self.reverseRecipe.applyForward(reactantStructure, unique) + if not reactantStructure.props['validAromatic']: + if isinstance(reactantStructure, Molecule): + # For molecules, kekulize the product to redistribute bonds appropriately + reactantStructure.kekulize() + else: + # For groups, we ignore the product template for a purely aromatic group + # If there is an analagous aliphatic group in the family, then the product template will be identical + # There should NOT be any families that consist solely of aromatic reactant templates + return [] productStructure = reactantStructure # Hardcoding of reaction family for reverse of radical recombination From 7605a8316aa1a603c9cafc8d3c314557bba7f7ec Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:41:52 -0400 Subject: [PATCH 40/58] Add unit tests for reacting benzene bonds to familyTest Also change database loading to class method --- rmgpy/data/kinetics/familyTest.py | 128 +++++++++++++++++++++++++++--- 1 file changed, 118 insertions(+), 10 deletions(-) diff --git a/rmgpy/data/kinetics/familyTest.py b/rmgpy/data/kinetics/familyTest.py index adf82d189b..5e886ae8bf 100644 --- a/rmgpy/data/kinetics/familyTest.py +++ b/rmgpy/data/kinetics/familyTest.py @@ -1,22 +1,24 @@ import unittest -from rmgpy.data.kinetics.database import KineticsDatabase import os.path -from rmgpy.molecule.group import Group + from rmgpy import settings +from rmgpy.data.kinetics.database import KineticsDatabase +from rmgpy.data.kinetics.family import ReactionRecipe +from rmgpy.molecule import Molecule ################################################### class TestFamily(unittest.TestCase): - - def setUp(self): + @classmethod + def setUpClass(cls): """ - A function run before each unit test in this class. + A function run ONCE before all unit tests in this class. """ # Set up a dummy database - self.database = KineticsDatabase() - self.database.loadFamilies(os.path.join(settings['test_data.directory'], 'testing_database/kinetics/families'), - families=['intra_H_migration']) - self.family = self.database.families['intra_H_migration'] + cls.database = KineticsDatabase() + cls.database.loadFamilies(os.path.join(settings['test_data.directory'], 'testing_database/kinetics/families'), + families=['intra_H_migration', 'R_Addition_MultipleBond']) + cls.family = cls.database.families['intra_H_migration'] def testGetBackboneRoots(self): """ @@ -41,4 +43,110 @@ def testGetTopLevelGroups(self): topGroups = self.family.getTopLevelGroups(self.family.groups.entries["RnH"]) self.assertEquals(len(topGroups), 2) self.assertIn(self.family.groups.entries["R5Hall"], topGroups) - self.assertIn(self.family.groups.entries["R6Hall"], topGroups) \ No newline at end of file + self.assertIn(self.family.groups.entries["R6Hall"], topGroups) + + def testReactBenzeneBond(self): + """ + Test that hydrogen addition to benzene (w/ benzene bonds) returns kekulized product. + """ + family = self.database.families['R_Addition_MultipleBond'] + reactants = [Molecule().fromAdjacencyList(""" +1 *1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 *2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +"""), + Molecule().fromAdjacencyList("1 *3 H u1 p0 c0")] + expectedProduct = Molecule().fromAdjacencyList(""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {13,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +""") + products = family.applyRecipe(reactants) + + self.assertEqual(len(products), 1) + self.assertTrue(expectedProduct.isIsomorphic(products[0])) + + def testReactBenzeneBond2(self): + """ + Test that hydrogen addition to phenanthrene (w/ benzene bonds) returns kekulized product. + """ + family = self.database.families['R_Addition_MultipleBond'] + reactants = [Molecule().fromAdjacencyList(""" +1 *1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 *2 C u0 p0 c0 {1,B} {4,B} {9,B} +3 C u0 p0 c0 {1,B} {5,B} {7,B} +4 C u0 p0 c0 {2,B} {8,B} {10,B} +5 C u0 p0 c0 {3,B} {11,B} {17,S} +6 C u0 p0 c0 {1,B} {12,B} {18,S} +7 C u0 p0 c0 {3,B} {8,B} {19,S} +8 C u0 p0 c0 {4,B} {7,B} {20,S} +9 C u0 p0 c0 {2,B} {13,B} {21,S} +10 C u0 p0 c0 {4,B} {14,B} {23,S} +11 C u0 p0 c0 {5,B} {12,B} {15,S} +12 C u0 p0 c0 {6,B} {11,B} {16,S} +13 C u0 p0 c0 {9,B} {14,B} {22,S} +14 C u0 p0 c0 {10,B} {13,B} {24,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {14,S} +"""), + Molecule().fromAdjacencyList("1 *3 H u1 p0 c0")] + expectedProduct = Molecule().fromAdjacencyList(""" +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {2,S} {9,D} {10,S} +5 C u0 p0 c0 {1,S} {11,D} {16,S} +6 C u0 p0 c0 {3,S} {12,D} {19,S} +7 C u0 p0 c0 {3,D} {9,S} {20,S} +8 C u0 p0 c0 {2,S} {13,D} {22,S} +9 C u0 p0 c0 {4,D} {7,S} {21,S} +10 C u0 p0 c0 {4,S} {14,D} {24,S} +11 C u0 p0 c0 {5,D} {12,S} {18,S} +12 C u0 p0 c0 {6,D} {11,S} {17,S} +13 C u0 p0 c0 {8,D} {14,S} {23,S} +14 C u0 p0 c0 {10,D} {13,S} {25,S} +15 *3 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {14,S} +""") + products = family.applyRecipe(reactants) + + self.assertEqual(len(products), 1) + self.assertTrue(expectedProduct.isIsomorphic(products[0])) From 671a0d55a9228a73d3b56caea780adab70df9258 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:41:55 -0400 Subject: [PATCH 41/58] Add atom id attribute and method to assign Different from atom label, used for atom tracking Also add method to Molecule to assign atom indices --- rmgpy/molecule/molecule.pxd | 3 +++ rmgpy/molecule/molecule.py | 12 +++++++++++- 2 files changed, 14 insertions(+), 1 deletion(-) diff --git a/rmgpy/molecule/molecule.pxd b/rmgpy/molecule/molecule.pxd index 47ed002a1f..2c7e093519 100644 --- a/rmgpy/molecule/molecule.pxd +++ b/rmgpy/molecule/molecule.pxd @@ -43,6 +43,7 @@ cdef class Atom(Vertex): cdef public AtomType atomType cdef public numpy.ndarray coords cdef public short lonePairs + cdef public int id cpdef bint equivalent(self, Vertex other) except -2 @@ -221,3 +222,5 @@ cdef class Molecule(Graph): cpdef list getDeterministicSmallestSetOfSmallestRings(self) cpdef kekulize(self) + + cpdef assignAtomIDs(self) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index c917d8d16f..91ca9e5986 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -81,6 +81,7 @@ class Atom(Vertex): `label` ``str`` A string label that can be used to tag individual atoms `coords` ``numpy array`` The (x,y,z) coordinates in Angstrom `lonePairs` ``short`` The number of lone electron pairs + `id` ``int`` Number assignment for atom tracking purposes =================== =================== ==================================== Additionally, the ``mass``, ``number``, and ``symbol`` attributes of the @@ -88,7 +89,7 @@ class Atom(Vertex): e.g. ``atom.symbol`` instead of ``atom.element.symbol``. """ - def __init__(self, element=None, radicalElectrons=0, charge=0, label='', lonePairs=-100, coords=numpy.array([])): + def __init__(self, element=None, radicalElectrons=0, charge=0, label='', lonePairs=-100, coords=numpy.array([]), id=-1): Vertex.__init__(self) if isinstance(element, str): self.element = elements.__dict__[element] @@ -100,6 +101,7 @@ def __init__(self, element=None, radicalElectrons=0, charge=0, label='', lonePai self.atomType = None self.lonePairs = lonePairs self.coords = coords + self.id = id def __str__(self): """ @@ -256,6 +258,7 @@ def copy(self): a.atomType = self.atomType a.lonePairs = self.lonePairs a.coords = self.coords[:] + a.id = self.id return a def isHydrogen(self): @@ -1865,3 +1868,10 @@ def kekulize(self): kekulize(self) except AtomTypeError: logging.error('Unable to kekulize molecule:/n{0}'.format(self.toAdjacencyList())) + + def assignAtomIDs(self): + """ + Assigns an ID number to every atom in the molecule for tracking purposes. + """ + for i, atom in enumerate(self.atoms): + atom.id = i From 471eecc670e51db11e9e39712f1a79a06079b5f5 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:41:57 -0400 Subject: [PATCH 42/58] Add isIdentical method for molecule comparison More strict comparison than isIsomorphic, requires that atom indices match appropriately. --- rmgpy/molecule/molecule.pxd | 2 ++ rmgpy/molecule/molecule.py | 33 +++++++++++++++++++++++++++++++++ 2 files changed, 35 insertions(+) diff --git a/rmgpy/molecule/molecule.pxd b/rmgpy/molecule/molecule.pxd index 2c7e093519..9676e3e198 100644 --- a/rmgpy/molecule/molecule.pxd +++ b/rmgpy/molecule/molecule.pxd @@ -224,3 +224,5 @@ cdef class Molecule(Graph): cpdef kekulize(self) cpdef assignAtomIDs(self) + + cpdef bint isIdentical(self, Molecule other) except -2 diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 91ca9e5986..d86177a2ef 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -1875,3 +1875,36 @@ def assignAtomIDs(self): """ for i, atom in enumerate(self.atoms): atom.id = i + + def isIdentical(self, other): + """ + Performs isomorphism checking, with the added constraint that atom IDs must match. + + Primary use case is tracking atoms in reactions for reaction degeneracy determination. + + Returns :data:`True` if two graphs are identical and :data:`False` otherwise. + """ + cython.declare(atomIndicies=set, otherIndices=set, atomList=list, otherList=list, mapping = dict) + + if not isinstance(other, Molecule): + raise TypeError('Got a {0} object for parameter "other", when a Molecule object is required.'.format(other.__class__)) + + # Get a set of atom indices for each molecule + atomIDs = set([atom.id for atom in self.atoms]) + otherIDs = set([atom.id for atom in other.atoms]) + + if atomIDs == otherIDs: + # If the two molecules have the same indices, then they might be identical + # Sort the atoms by ID + atomList = sorted(self.atoms, key=lambda x: x.id) + otherList = sorted(other.atoms, key=lambda x: x.id) + + # If matching atom indices gives a valid mapping, then the molecules are fully identical + mapping = {} + for atom1, atom2 in itertools.izip(atomList, otherList): + mapping[atom1] = atom2 + + return self.isMappingValid(other, mapping) + else: + # The molecules don't have the same set of indices, so they are not identical + return False From 970db9d3cf69471dbffb32f0bcd87334f721a2ea Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:41:59 -0400 Subject: [PATCH 43/58] Add unit tests for isIdentical --- rmgpy/molecule/moleculeTest.py | 53 ++++++++++++++++++++++++++++++++++ 1 file changed, 53 insertions(+) diff --git a/rmgpy/molecule/moleculeTest.py b/rmgpy/molecule/moleculeTest.py index fb4b5403c2..581cc24235 100644 --- a/rmgpy/molecule/moleculeTest.py +++ b/rmgpy/molecule/moleculeTest.py @@ -2007,6 +2007,59 @@ def testArylRadicalBirad(self): mol = Molecule(SMILES='[CH2]c1c[c]ccc1') self.assertFalse(mol.isArylRadical()) + def testIdenticalTrue(self): + """Test that the isIdentical returns True with butane""" + mol = Molecule(SMILES='CCCC') + mol.assignAtomIDs() + molCopy = mol.copy(deep=True) + self.assertTrue(mol.isIsomorphic(molCopy)) + self.assertTrue(mol.isIdentical(molCopy)) + + def testIdenticalFalse(self): + """Test that the isIdentical returns False with butane""" + mol = Molecule(SMILES='CCCC') + mol.assignAtomIDs() + molCopy = mol.copy(deep=True) + # Remove a hydrogen from mol + a = mol.atoms[-1] + self.assertEquals(a.id, 13) + mol.removeAtom(a) + # Remove a different hydrogen from molCopy + b = molCopy.atoms[-2] + self.assertEquals(b.id, 12) + molCopy.removeAtom(b) + + self.assertTrue(mol.isIsomorphic(molCopy)) + self.assertFalse(mol.isIdentical(molCopy)) + + def testIdenticalFalse2(self): + """Test that the isIdentical method returns False with ethene""" + # Manually test addition of H radical to ethene + reactant1 = Molecule(SMILES='C=C') + carbons = [atom for atom in reactant1.atoms if atom.symbol == 'C'] + carbons[0].label = '*1' + carbons[1].label = '*2' + reactant2 = Molecule(SMILES='[H]') + reactant2.atoms[0].label = '*3' + # Merge reactants + mol = reactant1.merge(reactant2) + mol.assignAtomIDs() + molCopy = mol.copy(deep=True) + # Manually perform R_Addition_MultipleBond of *3 to *1 + labeledAtoms = mol.getLabeledAtoms() + mol.getBond(labeledAtoms['*1'], labeledAtoms['*2']).decrementOrder() + mol.addBond(Bond(labeledAtoms['*1'], labeledAtoms['*3'], order='S')) + labeledAtoms['*2'].incrementRadical() + labeledAtoms['*3'].decrementRadical() + # Manually perform R_Addition_MultipleBond of *3 to *2 + labeledAtoms = molCopy.getLabeledAtoms() + molCopy.getBond(labeledAtoms['*1'], labeledAtoms['*2']).decrementOrder() + molCopy.addBond(Bond(labeledAtoms['*2'], labeledAtoms['*3'], order='S')) + labeledAtoms['*1'].incrementRadical() + labeledAtoms['*3'].decrementRadical() + + self.assertTrue(mol.isIsomorphic(molCopy)) + self.assertFalse(mol.isIdentical(molCopy)) ################################################################################ From bbe85199dfe3e24424561451993bf4085abbb119 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:42:02 -0400 Subject: [PATCH 44/58] Add keepIsomorphic option for generateResonanceStructures If true, then uses isIdentical instead of isIsomorphic to determine which resonance structures to remove. --- rmgpy/molecule/molecule.pxd | 2 +- rmgpy/molecule/molecule.py | 4 ++-- rmgpy/molecule/resonance.pxd | 4 ++-- rmgpy/molecule/resonance.py | 43 +++++++++++++++++++++--------------- 4 files changed, 30 insertions(+), 23 deletions(-) diff --git a/rmgpy/molecule/molecule.pxd b/rmgpy/molecule/molecule.pxd index 9676e3e198..98c63d1c11 100644 --- a/rmgpy/molecule/molecule.pxd +++ b/rmgpy/molecule/molecule.pxd @@ -215,7 +215,7 @@ cdef class Molecule(Graph): cpdef int calculateSymmetryNumber(self) except -1 - cpdef list generateResonanceIsomers(self) + cpdef list generateResonanceIsomers(self, bint keepIsomorphic=?) cpdef tuple getAromaticRings(self, list rings=?) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index d86177a2ef..8ca5052f90 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -1574,8 +1574,8 @@ def isArylRadical(self, aromaticRings=None): return total == aryl - def generateResonanceIsomers(self): - return resonance.generateResonanceStructures(self) + def generateResonanceIsomers(self, keepIsomorphic=False): + return resonance.generateResonanceStructures(self, keepIsomorphic=keepIsomorphic) def getURL(self): """ diff --git a/rmgpy/molecule/resonance.pxd b/rmgpy/molecule/resonance.pxd index a2ee838943..3bb51ba9a7 100644 --- a/rmgpy/molecule/resonance.pxd +++ b/rmgpy/molecule/resonance.pxd @@ -5,9 +5,9 @@ cpdef list populateResonanceAlgorithms(dict features=?) cpdef dict analyzeMolecule(Molecule mol) -cpdef list generateResonanceStructures(Molecule mol, bint clarStructures=?) +cpdef list generateResonanceStructures(Molecule mol, bint clarStructures=?, bint keepIsomorphic=?) -cpdef list _generateResonanceStructures(list molList, list methodList, bint copy=?) +cpdef list _generateResonanceStructures(list molList, list methodList, bint keepIsomorphic=?, bint copy=?) cpdef list generateAdjacentResonanceStructures(Molecule mol) diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index f5a5919929..75f3617aa3 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -126,7 +126,7 @@ def analyzeMolecule(mol): return features -def generateResonanceStructures(mol, clarStructures=True): +def generateResonanceStructures(mol, clarStructures=True, keepIsomorphic=False): """ Generate and return all of the resonance structures for the input molecule. @@ -171,34 +171,37 @@ def generateResonanceStructures(mol, clarStructures=True): if features['isRadical'] and not features['isArylRadical']: if features['isPolycyclicAromatic']: if clarStructures: - _generateResonanceStructures(newMolList, [generateKekuleStructure]) - _generateResonanceStructures(newMolList, [generateAdjacentResonanceStructures]) - _generateResonanceStructures(newMolList, [generateClarStructures]) + _generateResonanceStructures(newMolList, [generateKekuleStructure], keepIsomorphic) + _generateResonanceStructures(newMolList, [generateAdjacentResonanceStructures], keepIsomorphic) + _generateResonanceStructures(newMolList, [generateClarStructures], keepIsomorphic) # Remove non-aromatic structures under the assumption that they aren't important resonance contributors newMolList = [m for m in newMolList if m.isAromatic()] else: pass else: _generateResonanceStructures(newMolList, [generateKekuleStructure, - generateOppositeKekuleStructure]) - _generateResonanceStructures(newMolList, [generateAdjacentResonanceStructures]) + generateOppositeKekuleStructure]), keepIsomorphic + _generateResonanceStructures(newMolList, [generateAdjacentResonanceStructures], keepIsomorphic) elif features['isPolycyclicAromatic']: if clarStructures: - _generateResonanceStructures(newMolList, [generateClarStructures]) + _generateResonanceStructures(newMolList, [generateClarStructures], keepIsomorphic) else: pass else: # The molecule is an aryl radical or stable mono-ring aromatic # In this case, generate the kekulized form _generateResonanceStructures(newMolList, [generateKekuleStructure, - generateOppositeKekuleStructure]) + generateOppositeKekuleStructure], keepIsomorphic) # Check for isomorphism against the original molecule - for newMol in newMolList: - if mol.isIsomorphic(newMol): + for i, newMol in enumerate(newMolList): + if not keepIsomorphic and mol.isIsomorphic(newMol): # There will be at most one isomorphic molecule, since the new molecules have # already been checked against each other, so we can break after removing it - newMolList.remove(newMol) + del newMolList[i] + break + elif keepIsomorphic and mol.isIdentical(newMol): + del newMolList[i] break # Add the newly generated structures to the original list # This is not optimal, but is a temporary measure to ensure compatability until other issues are fixed @@ -206,19 +209,21 @@ def generateResonanceStructures(mol, clarStructures=True): # Generate remaining resonance structures methodList = populateResonanceAlgorithms(features) - _generateResonanceStructures(molList, methodList) + _generateResonanceStructures(molList, methodList, keepIsomorphic) return molList -def _generateResonanceStructures(molList, methodList, copy=False): +def _generateResonanceStructures(molList, methodList, keepIsomorphic=False, copy=False): """ Iteratively generate all resonance structures for a list of starting molecules using the specified methods. Args: - molList starting list of molecules - methodList list of resonance structure algorithms - copy if False, append new resonance structures to input list (default) - if True, make a new list with all of the resonance structures + molList starting list of molecules + methodList list of resonance structure algorithms + keepIsomorphic if False, removes any structures that give isIsomorphic=True (default) + if True, only remove structures that give isIdentical=True + copy if False, append new resonance structures to input list (default) + if True, make a new list with all of the resonance structures """ cython.declare(index=cython.int, molecule=Molecule, newMolList=list, newMol=Molecule, mol=Molecule) @@ -238,7 +243,9 @@ def _generateResonanceStructures(molList, methodList, copy=False): for newMol in newMolList: # Append to isomer list if unique for mol in molList: - if mol.isIsomorphic(newMol): + if not keepIsomorphic and mol.isIsomorphic(newMol): + break + elif keepIsomorphic and mol.isIdentical(newMol): break else: molList.append(newMol) From 84d56ec19423a2c3d4ecc2fd0d8186145dfcdee6 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:42:05 -0400 Subject: [PATCH 45/58] Add unit test for keepIsomorphic option For resonance structure generation --- rmgpy/molecule/resonanceTest.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/rmgpy/molecule/resonanceTest.py b/rmgpy/molecule/resonanceTest.py index 142b39a8e0..b0a3721b69 100644 --- a/rmgpy/molecule/resonanceTest.py +++ b/rmgpy/molecule/resonanceTest.py @@ -1042,6 +1042,24 @@ def testKekulizedResonanceIsomersFused(self): self.fail(("Expected a resonance form {0!r} that was not generated.\n" "Only generated these:\n{1}").format(expected, '\n'.join([repr(g) for g in isomers]))) + def testKeepIsomorphicStructuresFunctionsWhenTrue(self): + """Test that keepIsomorphic works for resonance structure generation when True.""" + mol = Molecule(SMILES='C=C[CH2]') + mol.assignAtomIDs() + out = mol.generateResonanceIsomers(keepIsomorphic=True) + + self.assertEqual(len(out), 2) + self.assertTrue(out[0].isIsomorphic(out[1])) + self.assertFalse(out[0].isIdentical(out[1])) + + def testKeepIsomorphicStructuresFunctionsWhenFalse(self): + """Test that keepIsomorphic works for resonance structure generation when False.""" + mol = Molecule(SMILES='C=C[CH2]') + mol.assignAtomIDs() + out = mol.generateResonanceIsomers(keepIsomorphic=False) + + self.assertEqual(len(out), 1) + class ClarTest(unittest.TestCase): """ From 6d0ec73656f0ecf4490f3c2eaf2ac74ef71ba453 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:42:08 -0400 Subject: [PATCH 46/58] Allow 1 benzene bond for Cb atomtype --- rmgpy/molecule/atomtype.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index c4ceadfd5b..873762b3ba 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -280,7 +280,7 @@ def getFeatures(self): atomTypes['CO' ] = AtomType('CO', generic=['R','R!H','C','Val4'], specific=[], single=[], allDouble=[1], rDouble=[0], oDouble=[1], sDouble=[0], triple=[0], benzene=[0]) atomTypes['Cb' ] = AtomType('Cb', generic=['R','R!H','C','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[0], triple=[0], benzene=[2]) + single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[0], triple=[0], benzene=[1,2]) atomTypes['Cbf' ] = AtomType('Cbf', generic=['R','R!H','C','Val4'], specific=[], single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[3]) atomTypes['CS' ] = AtomType('CS', generic=['R','R!H','C','Val4'], specific=[], From e9399ffebbe06bbc9717a5ed8c4f6e5adac4bce9 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 24 Apr 2017 16:42:11 -0400 Subject: [PATCH 47/58] Improve error handling for kekulization Catch AtomTypeError in kekulize module and raise KekulizationError If kekulization fails during reaction generation, skip that reaction --- rmgpy/data/kinetics/family.py | 3 ++- rmgpy/molecule/kekulize.pyx | 19 ++++++++++++++++--- rmgpy/molecule/molecule.py | 5 +---- rmgpy/molecule/resonance.py | 4 ++-- 4 files changed, 21 insertions(+), 10 deletions(-) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index dc78ccf8c0..af1e421240 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -44,6 +44,7 @@ from rmgpy.reaction import Reaction from rmgpy.kinetics import Arrhenius, ArrheniusEP from rmgpy.molecule import Bond, GroupBond, Group, Molecule, ActionError +from rmgpy.molecule.kekulize import KekulizationError from rmgpy.species import Species from .common import KineticsError, UndeterminableKineticsError, saveEntry @@ -1218,7 +1219,7 @@ def __generateProductStructures(self, reactantStructures, maps, forward): try: productStructures = self.applyRecipe(reactantStructures, forward=forward) if not productStructures: return None - except InvalidActionError: + except (InvalidActionError, KekulizationError): # logging.error('Unable to apply reaction recipe!') # logging.error('Reaction family is {0} in {1} direction'.format(self.label, 'forward' if forward else 'reverse')) # logging.error('Reactant structures are:') diff --git a/rmgpy/molecule/kekulize.pyx b/rmgpy/molecule/kekulize.pyx index 0d57be8cfc..d4f6a19f77 100644 --- a/rmgpy/molecule/kekulize.pyx +++ b/rmgpy/molecule/kekulize.pyx @@ -51,8 +51,11 @@ Each ring or bond that is fixed reduces the DOF of adjacent rings and bonds, and the process continues until the entire molecule can be solved. """ +import logging + from .molecule cimport Atom, Bond, Molecule from .element import PeriodicSystem +from .atomtype import AtomTypeError cpdef kekulize(Molecule mol): @@ -119,7 +122,11 @@ cpdef kekulize(Molecule mol): aromaticRings.append(aromaticRing) itercount += 1 - mol.updateAtomTypes(logSpecies=False) + try: + mol.updateAtomTypes(logSpecies=False) + except AtomTypeError: + logging.debug('Unable to kekulize molecule, final result was invalid:/n{0}'.format(mol.toAdjacencyList())) + raise KekulizationError('Unable to kekulize molecule, final result was invalid.') cdef list prioritizeRings(list aromaticList): """Update list of AromaticRing objects, then sort by DOF.""" @@ -319,14 +326,14 @@ cdef class AromaticBond(object): else: exoDOF += 1 else: - ValueError('Unexpected bond order {0}.'.format(bond.order)) + raise KekulizationError('Unexpected bond order {0}.'.format(bond.order)) # Count radicals and lone pairs occupied += atom.radicalElectrons occupied += 2 * atom.lonePairs # Valence calculation to determine available electrons available = valences[atom.element.symbol] - occupied if available < 0: - ValueError('Atom {0} cannot have negative available valence.'.format(atom)) + raise KekulizationError('Atom {0} cannot have negative available valence.'.format(atom)) elif available == 0: # There are no extra electrons available, so this bond cannot be a double bond self.doublePossible = False @@ -338,3 +345,9 @@ cdef class AromaticBond(object): self.endoDOF = endoDOF self.exoDOF = exoDOF +class KekulizationError(Exception): + """ + An exception to be raised when encountering an error while kekulizing an aromatic molecule. + Can pass a string to indicate the reason for failure. + """ + pass diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 8ca5052f90..d5d4ae9322 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -1864,10 +1864,7 @@ def kekulize(self): """ Kekulizes an aromatic molecule. """ - try: - kekulize(self) - except AtomTypeError: - logging.error('Unable to kekulize molecule:/n{0}'.format(self.toAdjacencyList())) + kekulize(self) def assignAtomIDs(self): """ diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index 75f3617aa3..747f50039b 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -52,7 +52,7 @@ from .graph import Vertex, Edge, Graph, getVertexConnectivityValue from .molecule import Atom, Bond, Molecule -from .kekulize import kekulize +from .kekulize import kekulize, KekulizationError from .atomtype import AtomTypeError import rmgpy.molecule.pathfinder as pathfinder @@ -563,7 +563,7 @@ def generateKekuleStructure(mol): try: kekulize(molecule) - except AtomTypeError: + except KekulizationError: return [] return [molecule] From 3be84623126847084cc9472429d957a0eafb1041 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 26 Apr 2017 13:55:40 -0400 Subject: [PATCH 48/58] Update NASA Class Docstrings for Returning Thermo in J/mol The NASA class calls the NASAPolynomial methods, which return the thermo in J/mol or J/mol-K. However, the NASA Class claims erroneously that it returns the dimensionless versions. Remove Quotes Around Units for NASA Class to Match Formatting --- rmgpy/thermo/nasa.pyx | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/rmgpy/thermo/nasa.pyx b/rmgpy/thermo/nasa.pyx index 5e0dbe8e20..4ad39ae6dc 100644 --- a/rmgpy/thermo/nasa.pyx +++ b/rmgpy/thermo/nasa.pyx @@ -263,28 +263,28 @@ cdef class NASA(HeatCapacityModel): cpdef double getHeatCapacity(self, double T) except -1000000000: """ - Return the dimensionless constant-pressure heat capacity - :math:`C_\\mathrm{p}(T)/R` at the specified temperature `T` in K. + Return the constant-pressure heat capacity + :math:`C_\\mathrm{p}(T)` in J/mol*K at the specified temperature `T` in K. """ return self.selectPolynomial(T).getHeatCapacity(T) cpdef double getEnthalpy(self, double T) except 1000000000: """ - Return the dimensionless enthalpy :math:`H(T)/RT` at the specified + Return the enthalpy :math:`H(T)` in J/mol at the specified temperature `T` in K. """ return self.selectPolynomial(T).getEnthalpy(T) cpdef double getEntropy(self, double T) except -1000000000: """ - Return the dimensionless entropy :math:`S(T)/R` at the specified + Return the entropy :math:`S(T)` in J/mol*K at the specified temperature `T` in K. """ return self.selectPolynomial(T).getEntropy(T) cpdef double getFreeEnergy(self, double T) except 1000000000: """ - Return the dimensionless Gibbs free energy :math:`G(T)/RT` at the + Return the Gibbs free energy :math:`G(T)` in J/mol at the specified temperature `T` in K. """ return self.selectPolynomial(T).getFreeEnergy(T) From 3b8241d6005cb35991cfe00889e878b329e80796 Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Wed, 1 Mar 2017 11:08:56 -0500 Subject: [PATCH 49/58] make reaction direction deterministic model generation sometimes flips the direction of a reaction. This seems to be caused by floating point errors in calculating the deltaGrxn. This ensures the same direction is chosen as long as deltaG is within 0.01 microJ/mol which is 100x the floating point error obeserved on h abstraction from propane by butyl radical. --- rmgpy/rmg/model.py | 24 +++++++++++------------- 1 file changed, 11 insertions(+), 13 deletions(-) diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py index a51d567b76..9681b3d3b9 100644 --- a/rmgpy/rmg/model.py +++ b/rmgpy/rmg/model.py @@ -790,10 +790,9 @@ def generateKinetics(self, reaction): # Get the kinetics for the reaction kinetics, source, entry, isForward = family.getKinetics(reaction, templateLabels=reaction.template, degeneracy=reaction.degeneracy, estimator=self.kineticsEstimator, returnAllKinetics=False) - # Get the enthalpy of reaction at 298 K - H298 = reaction.getEnthalpyOfReaction(298) + # Get the gibbs free energy of reaction at 298 K G298 = reaction.getFreeEnergyOfReaction(298) - + gibbsIsPositive = G298 > -1e-8 if family.ownReverse and hasattr(reaction,'reverse'): if reaction.reverse: @@ -814,9 +813,9 @@ def generateKinetics(self, reaction): elif (entry is not None and rev_entry is not None and entry is rev_entry): # Both forward and reverse have the same source and entry - # Use the one for which the kinetics is the forward kinetics - keepReverse = G298 > 0 and isForward and rev_isForward - reason = "Both directions matched the same entry in {0}, but this direction is exergonic at 298K.".format(reaction.family) + # Use the one for which the kinetics is the forward kinetics + keepReverse = gibbsIsPositive and isForward and rev_isForward + reason = "Both directions matched the same entry in {0}, but this direction is exergonic.".format(reaction.family) elif self.kineticsEstimator == 'group additivity' and (kinetics.comment.find("Fitted to 1 rate")>0 and not rev_kinetics.comment.find("Fitted to 1 rate")>0) : # forward kinetics were fitted to only 1 rate, but reverse are hopefully better @@ -838,25 +837,24 @@ def generateKinetics(self, reaction): reason = "Both directions matched explicit rate rules, but this direction has a rule with a lower rank ({0} vs {1}).".format(rev_entry.rank, entry.rank) # Otherwise keep the direction that is exergonic at 298 K else: - keepReverse = G298 > 0 and isForward and rev_isForward - reason = "Both directions matched explicit rate rules with equal rank, but this direction is exergonic at 298K." + keepReverse = gibbsIsPositive and isForward and rev_isForward + reason = "Both directions matched explicit rate rules, but this direction is exergonic." else: # Keep the direction that is exergonic at 298 K # This must be done after the thermo generation step - keepReverse = G298 > 0 and isForward and rev_isForward - reason = "Both directions are estimates, but this direction is exergonic at 298K." - + keepReverse = gibbsIsPositive and isForward and rev_isForward + reason = "Both directions are estimates, but this direction is exergonic." + if keepReverse: kinetics = rev_kinetics source = rev_source entry = rev_entry isForward = not rev_isForward - H298 = -H298 G298 = -G298 if self.verboseComments: kinetics.comment += "\nKinetics were estimated in this direction instead of the reverse because:\n{0}".format(reason) - kinetics.comment += "\ndHrxn(298 K) = {0:.2f} kJ/mol, dGrxn(298 K) = {1:.2f} kJ/mol".format(H298 / 1000., G298 / 1000.) + kinetics.comment += "\ndGrxn(298 K) = {0:.2f} kJ/mol".format( G298 / 1000.) # The comments generated by the database for estimated kinetics can # be quite long, and therefore not very useful From 90a925551bfd5b1f23c7777dde477b2ac1a880d4 Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Wed, 1 Mar 2017 11:27:27 -0500 Subject: [PATCH 50/58] use reverse degeneracy when using reverse reaction modified the RMG degeneracy term to use the degeneracy of the reverse reaction when the reverse reaction is used. --- rmgpy/rmg/model.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py index 9681b3d3b9..c089542813 100644 --- a/rmgpy/rmg/model.py +++ b/rmgpy/rmg/model.py @@ -647,10 +647,10 @@ def enlarge(self, newObject=None, reactEdge=False, unimolecularReact=None, bimol if not isForward: reaction.reactants, reaction.products = reaction.products, reaction.reactants reaction.pairs = [(p,r) for r,p in reaction.pairs] - if family.ownReverse and hasattr(reaction,'reverse'): - if reaction.reverse: - if not isForward: + if family.ownReverse and hasattr(reaction,'reverse'): + if reaction.reverse: reaction.template = reaction.reverse.template + reaction.degeneracy = reaction.reverse.degeneracy # We're done with the "reverse" attribute, so delete it to save a bit of memory reaction.reverse = None From 9f3b977c8e6780b516b98fba1f16fe25c876b3d0 Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Wed, 22 Mar 2017 12:00:02 -0400 Subject: [PATCH 51/58] Added some doc-str to getKinetics method in family.py Better specified output for getKinetics method, which helps readibility of changes in previous commit --- rmgpy/data/kinetics/family.py | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index af1e421240..382ae5d927 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -1801,11 +1801,16 @@ def getKinetics(self, reaction, templateLabels, degeneracy=1, estimator='', retu depositories as well as generating a result using the user-specified `estimator` of either 'group additivity' or 'rate rules'. Unlike the regular :meth:`getKinetics()` method, this returns a list of - results, with each result comprising the kinetics, the source, - the entry, and whether it's in the forward direction. - The source will be the depository name or estimator method. - If it came from a template estimated with averaging then the - entry will be `None`. + results, with each result comprising of + + 1. the kinetics + 2. the source - this will be `None` if from a template estimate + 3. the entry - this will be `None` if from a template estimate + 4. isForward a boolean denoting whether the matched entry is in the same + direction as the inputted reaction. This will always be True if using + rates rules or group additivity. This can be `True` or `False` if using + a depository + If returnAllKinetics==False, only the first (best?) matching kinetics is returned. """ kineticsList = [] From 7235c2eee1d8963a1389dc889793703fc0cd9224 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Fri, 14 Apr 2017 10:12:53 -0400 Subject: [PATCH 52/58] Removed cantherm/geometry.py and cantherm/geometryTest.py since it is never called and it is redundant with statmech/conformer.pyx --- rmgpy/cantherm/geometry.py | 220 --------------------------------- rmgpy/cantherm/geometryTest.py | 169 ------------------------- 2 files changed, 389 deletions(-) delete mode 100644 rmgpy/cantherm/geometry.py delete mode 100644 rmgpy/cantherm/geometryTest.py diff --git a/rmgpy/cantherm/geometry.py b/rmgpy/cantherm/geometry.py deleted file mode 100644 index cac7890db4..0000000000 --- a/rmgpy/cantherm/geometry.py +++ /dev/null @@ -1,220 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -################################################################################ -# -# RMG - Reaction Mechanism Generator -# -# Copyright (c) 2009-2011 by the RMG Team (rmg_dev@mit.edu) -# -# Permission is hereby granted, free of charge, to any person obtaining a -# copy of this software and associated documentation files (the 'Software'), -# to deal in the Software without restriction, including without limitation -# the rights to use, copy, modify, merge, publish, distribute, sublicense, -# and/or sell copies of the Software, and to permit persons to whom the -# Software is furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in -# all copies or substantial portions of the Software. -# -# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING -# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER -# DEALINGS IN THE SOFTWARE. -# -################################################################################ - -""" -Contains the :class:`Geometry` class for working with the three-dimensional -geometry of molecules and evaluating properties based on the geometry -information, e.g. moments of inertia. -""" - -import numpy -import cython - -import rmgpy.constants as constants -from rmgpy.quantity import Quantity - -################################################################################ - -class GeometryError(Exception): - """ - An exception class for errors that occur while working with molecular - geometries. Pass a string describing the circumstances that caused the - exceptional behavior. - """ - pass - -################################################################################ - -class Geometry: - """ - The three-dimensional geometry of a molecular configuration. The attributes - are: - - =============== ======================= ==================================== - Attribute Type Description - =============== ======================= ==================================== - `coordinates` :class:`numpy.ndarray` An N x 3 array containing the 3D coordinates of each atom - `number` :class:`numpy.ndarray` An array containing the integer atomic number of each atom - `mass` :class:`numpy.ndarray` An array containing the atomic mass in kg/mol of each atom - =============== ======================= ==================================== - - The integer index of each atom is consistent across all three attributes. - """ - - def __init__(self, coordinates, number, mass): - self.coordinates = Quantity(coordinates).value_si - self.number = numpy.array(number) - self.mass = Quantity(mass).value_si - - def __repr__(self): - """ - Return a string representation that can be used to reconstruct the - object. - """ - coordinates = '([' - for i in range(self.coordinates.shape[0]): - if i > 0: coordinates += ', ' - coordinates += '[{0}]'.format(','.join(['{0:g}'.format(self.coordinates[i,j]) for j in range(self.coordinates.shape[1])])) - coordinates += '],"m")' - number = '[{0}]'.format(','.join(['{0:d}'.format(n) for n in self.number])) - mass = '([{0}],"g/mol")'.format(','.join(['{0:g}'.format(m * 1000.) for m in self.mass])) - return 'Geometry(coordinates={0}, number={1}, mass={2})'.format(coordinates, number, mass) - - def __reduce__(self): - """ - A helper function used when pickling an object. - """ - return (Geometry, (self.coordinates, self.number, self.mass)) - - def getTotalMass(self, atoms=None): - """ - Calculate and return the total mass of the atoms in the geometry in - kg/mol. If a list `atoms` of atoms is specified, only those atoms will - be used to calculate the center of mass. Otherwise, all atoms will be - used. - """ - if atoms is None: atoms = range(len(self.mass)) - return sum([self.mass[atom] for atom in atoms]) - - def getCenterOfMass(self, atoms=None): - """ - Calculate and return the [three-dimensional] position of the center of - mass of the current geometry. If a list `atoms` of atoms is specified, - only those atoms will be used to calculate the center of mass. - Otherwise, all atoms will be used. - """ - - cython.declare(center=numpy.ndarray, mass=cython.double, atom=cython.int) - - if atoms is None: atoms = range(len(self.mass)) - center = numpy.zeros(3, numpy.float64); mass = 0.0 - for atom in atoms: - center += self.mass[atom] * self.coordinates[atom] - mass += self.mass[atom] - center /= mass - return center - - def getMomentOfInertiaTensor(self): - """ - Calculate and return the moment of inertia tensor for the current - geometry in kg*m^2. If the coordinates are not at the center of mass, - they are temporarily shifted there for the purposes of this calculation. - """ - - cython.declare(I=numpy.ndarray, mass=cython.double, atom=cython.int) - cython.declare(coord0=numpy.ndarray, coord=numpy.ndarray, centerOfMass=numpy.ndarray) - - I = numpy.zeros((3,3), numpy.float64) - centerOfMass = self.getCenterOfMass() - for atom, coord0 in enumerate(self.coordinates): - mass = self.mass[atom] / constants.Na - coord = coord0 - centerOfMass - I[0,0] += mass * (coord[1] * coord[1] + coord[2] * coord[2]) - I[1,1] += mass * (coord[0] * coord[0] + coord[2] * coord[2]) - I[2,2] += mass * (coord[0] * coord[0] + coord[1] * coord[1]) - I[0,1] -= mass * coord[0] * coord[1] - I[0,2] -= mass * coord[0] * coord[2] - I[1,2] -= mass * coord[1] * coord[2] - I[1,0] = I[0,1] - I[2,0] = I[0,2] - I[2,1] = I[1,2] - - return I - - def getPrincipalMomentsOfInertia(self): - """ - Calculate and return the principal moments of inertia and corresponding - principal axes for the current geometry. The moments of inertia are in - kg*m^2, while the principal axes have unit length. - """ - I0 = self.getMomentOfInertiaTensor() - # Since I0 is real and symmetric, diagonalization is always possible - I, V = numpy.linalg.eig(I0) - return I, V - - def getInternalReducedMomentOfInertia(self, pivots, top1): - """ - Calculate and return the reduced moment of inertia for an internal - torsional rotation around the axis defined by the two atoms in - `pivots`. The list `top1` contains the atoms that should be considered - as part of the rotating top; this list should contain the pivot atom - connecting the top to the rest of the molecule. The procedure used is - that of Pitzer [1]_, which is described as :math:`I^{(2,3)}` by East - and Radom [2]_. In this procedure, the molecule is divided into two - tops: those at either end of the hindered rotor bond. The moment of - inertia of each top is evaluated using an axis passing through the - center of mass of both tops. Finally, the reduced moment of inertia is - evaluated from the moment of inertia of each top via the formula - - .. math:: \\frac{1}{I^{(2,3)}} = \\frac{1}{I_1} + \\frac{1}{I_2} - - .. [1] Pitzer, K. S. *J. Chem. Phys.* **14**, p. 239-243 (1946). - - .. [2] East, A. L. L. and Radom, L. *J. Chem. Phys.* **106**, p. 6655-6674 (1997). - - """ - - cython.declare(Natoms=cython.int, top2=list, top1CenterOfMass=numpy.ndarray, top2CenterOfMass=numpy.ndarray) - cython.declare(axis=numpy.ndarray, I1=cython.double, I2=cython.double, atom=cython.int, i=cython.int) - - # The total number of atoms in the geometry - Natoms = len(self.mass) - - # Check that exactly one pivot atom is in the specified top - if pivots[0] not in top1 and pivots[1] not in top1: - raise GeometryError('No pivot atom included in top; you must specify which pivot atom belongs with the specified top.') - elif pivots[0] in top1 and pivots[1] in top1: - raise GeometryError('Both pivot atoms included in top; you must specify only one pivot atom that belongs with the specified top.') - - # Determine atoms in other top - top2 = [] - for i in range(Natoms): - if i not in top1: top2.append(i) - - # Determine centers of mass of each top - top1CenterOfMass = self.getCenterOfMass(top1) - top2CenterOfMass = self.getCenterOfMass(top2) - - # Determine axis of rotation - axis = (top1CenterOfMass - top2CenterOfMass) - axis /= numpy.linalg.norm(axis) - - # Determine moments of inertia of each top - I1 = 0.0 - for atom in top1: - r1 = self.coordinates[atom,:] - top1CenterOfMass - r1 -= numpy.dot(r1, axis) * axis - I1 += self.mass[atom] / constants.Na * numpy.linalg.norm(r1)**2 - I2 = 0.0 - for atom in top2: - r2 = self.coordinates[atom,:] - top2CenterOfMass - r2 -= numpy.dot(r2, axis) * axis - I2 += self.mass[atom] / constants.Na * numpy.linalg.norm(r2)**2 - - return 1.0 / (1.0 / I1 + 1.0 / I2) diff --git a/rmgpy/cantherm/geometryTest.py b/rmgpy/cantherm/geometryTest.py deleted file mode 100644 index 4ea8262095..0000000000 --- a/rmgpy/cantherm/geometryTest.py +++ /dev/null @@ -1,169 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - -import numpy -import unittest - -from rmgpy.cantherm.geometry import Geometry -import rmgpy.constants as constants - -################################################################################ - -class GeometryTest(unittest.TestCase): - - def testEthaneInternalReducedMomentOfInertia(self): - """ - Uses an optimum geometry for ethane (CC) to test that the - proper moments of inertia for its internal hindered rotor is - calculated. - """ - - # Masses should be in kg/mol - mass = numpy.array([12.0, 1.0, 1.0, 1.0, 12.0, 1.0, 1.0, 1.0], numpy.float64) * 0.001 - - # Atomic numbers - number = numpy.array([6, 1, 1, 1, 6, 1, 1, 1], numpy.int) - - # Coordinates should be in m - position = numpy.zeros((8,3), numpy.float64) - position[0,:] = numpy.array([ 0.001294, 0.002015, 0.000152]) * 1e-10 - position[1,:] = numpy.array([ 0.397758, 0.629904, -0.805418]) * 1e-10 - position[2,:] = numpy.array([-0.646436, 0.631287, 0.620549]) * 1e-10 - position[3,:] = numpy.array([ 0.847832, -0.312615, 0.620435]) * 1e-10 - position[4,:] = numpy.array([-0.760734, -1.204707, -0.557036]) * 1e-10 - position[5,:] = numpy.array([-1.15728 , -1.832718, 0.248402]) * 1e-10 - position[6,:] = numpy.array([-1.607276, -0.890277, -1.177452]) * 1e-10 - position[7,:] = numpy.array([-0.11271 , -1.833701, -1.177357]) * 1e-10 - - geometry = Geometry(position, number, mass) - - pivots = [0, 4] - top = [0, 1, 2, 3] - - # Returned moment of inertia is in kg*m^2; convert to amu*A^2 - I = geometry.getInternalReducedMomentOfInertia(pivots, top) * 1e23 * constants.Na - self.assertAlmostEqual(I / 1.5595197928, 1.0, 2) - - def testButanolInternalReducedMomentOfInertia(self): - """ - Uses an optimum geometry for s-butanol (CCC(O)C) to test that the - proper moments of inertia for its internal hindered rotors are - calculated. - """ - - # Masses should be in kg/mol - mass = numpy.array([12.0107, 1.00794, 1.00794, 1.00794, 12.0107, 1.00794, 1.00794, 12.0107, 1.00794, 12.0107, 1.00794, 1.00794, 1.00794, 15.9994, 1.00794], numpy.float64) * 0.001 - - # Atomic numbers - number = numpy.array([6, 1, 1, 1, 6, 1, 1, 6, 1, 6, 1, 1, 1, 8, 1], numpy.int) - - # Coordinates should be in m - position = numpy.zeros((15,3), numpy.float64) - position[0,:] = numpy.array([-2.066968, -0.048470, -0.104326]) * 1e-10 - position[1,:] = numpy.array([-2.078133, 1.009166, 0.165745]) * 1e-10 - position[2,:] = numpy.array([-2.241129, -0.116565, -1.182661]) * 1e-10 - position[3,:] = numpy.array([-2.901122, -0.543098, 0.400010]) * 1e-10 - position[4,:] = numpy.array([-0.729030, -0.686020, 0.276105]) * 1e-10 - position[5,:] = numpy.array([-0.614195, -0.690327, 1.369198]) * 1e-10 - position[6,:] = numpy.array([-0.710268, -1.736876, -0.035668]) * 1e-10 - position[7,:] = numpy.array([ 0.482521, 0.031583, -0.332519]) * 1e-10 - position[8,:] = numpy.array([ 0.358535, 0.069368, -1.420087]) * 1e-10 - position[9,:] = numpy.array([ 1.803404, -0.663583, -0.006474]) * 1e-10 - position[10,:] = numpy.array([ 1.825001, -1.684006, -0.400007]) * 1e-10 - position[11,:] = numpy.array([ 2.638619, -0.106886, -0.436450]) * 1e-10 - position[12,:] = numpy.array([ 1.953652, -0.720890, 1.077945]) * 1e-10 - position[13,:] = numpy.array([ 0.521504, 1.410171, 0.056819]) * 1e-10 - position[14,:] = numpy.array([ 0.657443, 1.437685, 1.010704]) * 1e-10 - - geometry = Geometry(position, number, mass) - - pivots = [0, 4] - top = [0, 1, 2, 3] - I = geometry.getInternalReducedMomentOfInertia(pivots, top) * 1e23 * constants.Na - self.assertAlmostEqual(I / 2.73090431938, 1.0, 3) - - pivots = [4, 7] - top = [4, 5, 6, 0, 1, 2, 3] - I = geometry.getInternalReducedMomentOfInertia(pivots, top) * 1e23 * constants.Na - self.assertAlmostEqual(I / 12.1318136515, 1.0, 3) - - pivots = [13, 7] - top = [13, 14] - I = geometry.getInternalReducedMomentOfInertia(pivots, top) * 1e23 * constants.Na - self.assertAlmostEqual(I / 0.853678578741, 1.0, 3) - - pivots = [9, 7] - top = [9, 10, 11, 12] - I = geometry.getInternalReducedMomentOfInertia(pivots, top) * 1e23 * constants.Na - self.assertAlmostEqual(I / 2.97944840397, 1.0, 3) - - def testPickle(self): - """ - Test that a Geometry object can be successfully pickled and unpickled - with no loss of information. - """ - - # Masses should be in kg/mol - mass = numpy.array([12.0, 1.0, 1.0, 1.0, 12.0, 1.0, 1.0, 1.0], numpy.float64) * 0.001 - # Atomic numbers - number = numpy.array([6, 1, 1, 1, 6, 1, 1, 1], numpy.int) - # Coordinates should be in m - position = numpy.zeros((8,3), numpy.float64) - position[0,:] = numpy.array([ 0.001294, 0.002015, 0.000152]) * 1e-10 - position[1,:] = numpy.array([ 0.397758, 0.629904, -0.805418]) * 1e-10 - position[2,:] = numpy.array([-0.646436, 0.631287, 0.620549]) * 1e-10 - position[3,:] = numpy.array([ 0.847832, -0.312615, 0.620435]) * 1e-10 - position[4,:] = numpy.array([-0.760734, -1.204707, -0.557036]) * 1e-10 - position[5,:] = numpy.array([-1.15728 , -1.832718, 0.248402]) * 1e-10 - position[6,:] = numpy.array([-1.607276, -0.890277, -1.177452]) * 1e-10 - position[7,:] = numpy.array([-0.11271 , -1.833701, -1.177357]) * 1e-10 - - g0 = Geometry(position, number, mass) - - import cPickle - g = cPickle.loads(cPickle.dumps(g0,-1)) - - Natoms = len(g.number) - self.assertEqual(len(g0.number), len(g.number)) - for i in range(Natoms): - for j in range(3): - self.assertEqual(g0.coordinates[i,j], g.coordinates[i,j]) - self.assertEqual(g0.number[i], g.number[i]) - self.assertEqual(g0.mass[i], g.mass[i]) - - def testOutput(self): - """ - Test that a Geometry object can be successfully reconstructed - from its repr() output with no loss of information. - """ - - # Masses should be in kg/mol - mass = numpy.array([12.0, 1.0, 1.0, 1.0, 12.0, 1.0, 1.0, 1.0], numpy.float64) * 0.001 - # Atomic numbers - number = numpy.array([6, 1, 1, 1, 6, 1, 1, 1], numpy.int) - # Coordinates should be in m - position = numpy.zeros((8,3), numpy.float64) - position[0,:] = numpy.array([ 0.001294, 0.002015, 0.000152]) * 1e-10 - position[1,:] = numpy.array([ 0.397758, 0.629904, -0.805418]) * 1e-10 - position[2,:] = numpy.array([-0.646436, 0.631287, 0.620549]) * 1e-10 - position[3,:] = numpy.array([ 0.847832, -0.312615, 0.620435]) * 1e-10 - position[4,:] = numpy.array([-0.760734, -1.204707, -0.557036]) * 1e-10 - position[5,:] = numpy.array([-1.15728 , -1.832718, 0.248402]) * 1e-10 - position[6,:] = numpy.array([-1.607276, -0.890277, -1.177452]) * 1e-10 - position[7,:] = numpy.array([-0.11271 , -1.833701, -1.177357]) * 1e-10 - - g0 = Geometry(position, number, mass) - exec('g = %r' % g0) - - Natoms = len(g.number) - self.assertEqual(len(g0.number), len(g.number)) - for i in range(Natoms): - for j in range(3): - self.assertAlmostEqual(g0.coordinates[i,j], g.coordinates[i,j], 6) - self.assertEqual(g0.number[i], g.number[i]) - self.assertAlmostEqual(g0.mass[i], g.mass[i], 6) - -################################################################################ - -if __name__ == '__main__': - unittest.main( testRunner = unittest.TextTestRunner(verbosity=2) ) From 4a93ea2c7ae7dcdfc3f3101c372ed746893f733b Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 3 May 2017 15:56:56 -0400 Subject: [PATCH 53/58] Add the remaining part of the docstring for diffModels.py The docstring was not finished previously. Complete the docstring in a similar fashion to the documentation on the website. --- scripts/diffModels.py | 16 ++++++++++++++-- 1 file changed, 14 insertions(+), 2 deletions(-) diff --git a/scripts/diffModels.py b/scripts/diffModels.py index 9218b70d94..15915316d3 100644 --- a/scripts/diffModels.py +++ b/scripts/diffModels.py @@ -3,7 +3,19 @@ """ This script can be used to compare two RMG-generated kinetics models. To use, -pass the +pass the chem.inp and species_dictionary.txt files to the script. The syntax +is as follows: + +python diffModels.py CHEMKIN1 SPECIESDICT1 CHEMKIN2 SPECIESDICT2 + +Optionally, you may use the --thermo1 and/or --thermo2 flags to add separate +thermo chemkin files. + +The optional --web flag is used for running this script through the RMG-website + +With all options the syntax is as follows: + +python diffModels.py CHEMKIN1 SPECIESDICT1 --thermo1 THERMO1 CHEMKIN2 SPECIESDICT2 --thermo2 THERMO2 --web """ import rmgpy.tools.diff_models as diff_models @@ -15,4 +27,4 @@ def main(): if __name__ == '__main__': main() - \ No newline at end of file + From 26406dd0accd6d2f5ce561ff9603992251314e95 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 28 Apr 2017 04:35:19 -0400 Subject: [PATCH 54/58] Added the CO_Disprop family to getReactionPairs in family.py --- rmgpy/data/kinetics/family.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index 382ae5d927..fb54bd09d0 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -1686,9 +1686,9 @@ def getReactionPairs(self, reaction): pairs.append([reaction.reactants[1],reaction.products[0]]) else: error = True - elif self.label.lower() == 'disproportionation': - # Hardcoding for disproportionation: pair the reactant containing - # *1 with the product containing *1 + elif self.label.lower() in ['disproportionation', 'co_disproportionation']: + # Hardcoding for disproportionation and co_disproportionation: pair + # the reactant containing *1 with the product containing *1 assert len(reaction.reactants) == len(reaction.products) == 2 if reaction.reactants[0].containsLabeledAtom('*1'): if reaction.products[0].containsLabeledAtom('*1'): From 6f548bb4197f9dae3f3c43ae3e981a0075a28c3d Mon Sep 17 00:00:00 2001 From: KEHANG Date: Thu, 18 May 2017 16:33:23 -0400 Subject: [PATCH 55/58] make species string parsing from ckcsv more robust previously the parsing will fail if species name has underscore in it. --- rmgpy/tools/extractInfoFromckcsv.py | 47 ++++++++++++++--------------- 1 file changed, 23 insertions(+), 24 deletions(-) diff --git a/rmgpy/tools/extractInfoFromckcsv.py b/rmgpy/tools/extractInfoFromckcsv.py index 562ce3b796..9b9de15ed9 100644 --- a/rmgpy/tools/extractInfoFromckcsv.py +++ b/rmgpy/tools/extractInfoFromckcsv.py @@ -50,28 +50,27 @@ def getROPFromCKCSV(ckcsvFile): firstColDict[header] = contentCol continue - if len(tokens) > 1: - if tokens[1] == 'ROP': - if 'Soln' in tokens[-1]: - raise Exception("This function only supports ckcsv with one Soln!") - species_string = tokens[0] - units = row[1].strip()[1:-1].lower() - header = '' - contentCol = numpy.array([float(r) for r in row[2:]], numpy.float) - if tokens[-1] == 'Total': - header += species_string + ' ROP ' + tokens[2] \ - + ' ' + tokens[-1] + '_(' + units + ')' - if species_string not in spc_total_dict: - spc_total_dict[species_string] = (header, contentCol) - else: - raise Exception("ckcsv file has two {} which is not in proper format!".format(header)) - else: # where tokens[-1] is something like GasRxn#123 - header += species_string + ' ROP ' \ - + tokens[-1] + '_(' + units + ')' - if species_string not in spc_indiv_dict: - spc_indiv_dict[species_string] = [(header, contentCol)] - else: - spc_indiv_dict[species_string].append((header, contentCol)) + if len(tokens) > 1 and 'ROP' in tokens: + if 'Soln' in tokens[-1]: + raise Exception("This function only supports ckcsv with one Soln!") + species_string = label.split('_ROP_')[0] + units = row[1].strip()[1:-1].lower() + header = '' + contentCol = numpy.array([float(r) for r in row[2:]], numpy.float) + if tokens[-1] == 'Total': + header += species_string + ' ROP ' + tokens[2] \ + + ' ' + tokens[-1] + '_(' + units + ')' + if species_string not in spc_total_dict: + spc_total_dict[species_string] = (header, contentCol) + else: + raise Exception("ckcsv file has two {} which is not in proper format!".format(species_string)) + else: # where tokens[-1] is something like GasRxn#123 + header += species_string + ' ROP ' \ + + tokens[-1] + '_(' + units + ')' + if species_string not in spc_indiv_dict: + spc_indiv_dict[species_string] = [(header, contentCol)] + else: + spc_indiv_dict[species_string].append((header, contentCol)) return firstColDict, spc_total_dict, spc_indiv_dict @@ -152,13 +151,13 @@ def getConcentrationDictFromCKCSV(ckcsvFile): if tokens[0] == 'Mole' and tokens[1] == 'fraction': if 'Soln' in tokens[-1]: raise Exception("This function only supports ckcsv with one Soln!") - species_string = tokens[2] + species_string = label.split('Mole_fraction')[1] contentCol = numpy.array([float(r) for r in row[2:]], numpy.float) header = species_string + ' Mole_fraction' if species_string not in spc_conc_dict: spc_conc_dict[species_string] = contentCol else: - raise Exception("ckcsv file has two {} which is not in proper format!".format(header)) + raise Exception("ckcsv file has two {} which is not in proper format!".format(species_string)) return firstColDict, spc_conc_dict From db9680bdb77ad9620b274c7bcdbabe3cd0e78466 Mon Sep 17 00:00:00 2001 From: KEHANG Date: Thu, 18 May 2017 18:52:08 -0400 Subject: [PATCH 56/58] fix species string parsing typo --- rmgpy/tools/extractInfoFromckcsv.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/tools/extractInfoFromckcsv.py b/rmgpy/tools/extractInfoFromckcsv.py index 9b9de15ed9..f75459c11b 100644 --- a/rmgpy/tools/extractInfoFromckcsv.py +++ b/rmgpy/tools/extractInfoFromckcsv.py @@ -151,7 +151,7 @@ def getConcentrationDictFromCKCSV(ckcsvFile): if tokens[0] == 'Mole' and tokens[1] == 'fraction': if 'Soln' in tokens[-1]: raise Exception("This function only supports ckcsv with one Soln!") - species_string = label.split('Mole_fraction')[1] + species_string = label.split('Mole_fraction_')[1] contentCol = numpy.array([float(r) for r in row[2:]], numpy.float) header = species_string + ' Mole_fraction' if species_string not in spc_conc_dict: From 84f3047739a3fc15a9b8647f57a79448759c19f1 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 30 Apr 2018 11:58:53 -0400 Subject: [PATCH 57/58] Update RMG-Py version number to 2.1.2 --- README.md | 2 +- meta.yaml | 2 +- rmgpy/version.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 00d9c453a4..dbfc688906 100644 --- a/README.md +++ b/README.md @@ -17,7 +17,7 @@ Gaussian, MOPAC, QChem, and MOLPRO. - [RMG-database Github Repository](https://github.com/ReactionMechanismGenerator/RMG-database): contains source code for the latest version of the database ## Latest Stable Release -**RMG v2.1.1** +**RMG v2.1.2** [![Anaconda-Server Badge](https://anaconda.org/rmg/rmg/badges/version.svg)](https://anaconda.org/rmg/rmg) View the [Release Notes](http://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/releaseNotes.html). diff --git a/meta.yaml b/meta.yaml index 6dc06c6a14..4d72ca723b 100644 --- a/meta.yaml +++ b/meta.yaml @@ -75,7 +75,7 @@ requirements: - pyzmq - quantities - rdkit >=2015.09.2 - - rmgdatabase >=2.1.1 + - rmgdatabase >=2.1.2 - scipy - scoop - symmetry diff --git a/rmgpy/version.py b/rmgpy/version.py index 5c695d6401..2503de4fd0 100644 --- a/rmgpy/version.py +++ b/rmgpy/version.py @@ -1,3 +1,3 @@ # This file describes the version of RMG-Py -__version__ = '2.1.1' \ No newline at end of file +__version__ = '2.1.2' \ No newline at end of file From d63f8fe38144eabed97d04132b9e5bba35b176de Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 30 Apr 2018 11:59:03 -0400 Subject: [PATCH 58/58] Add release notes for v2.1.2 --- .../source/users/rmg/releaseNotes.rst | 35 +++++++++++++++++++ 1 file changed, 35 insertions(+) diff --git a/documentation/source/users/rmg/releaseNotes.rst b/documentation/source/users/rmg/releaseNotes.rst index 030ba3c7e5..84ffca9537 100644 --- a/documentation/source/users/rmg/releaseNotes.rst +++ b/documentation/source/users/rmg/releaseNotes.rst @@ -4,6 +4,41 @@ Release Notes ************* +RMG-Py Version 2.1.2 +==================== +Date: May 18, 2017 + +- Improvements: + - New nitrogen atom types + - Kinetics libraries can now be specified as a list of strings in the input file + - New script to generate output HTML locally: generateChemkinHTML.py + - New kekulization module replaces RDKit for generating Kekule structures + - Benzene bonds can now be reacted in reaction families + - Removed cantherm.geometry module due to redundancy with statmech.conformer + +- Fixes: + - Reaction direction is now more deterministic after accounting for floating point error + - Multiple bugs with resonance structure generation for aromatics have been addressed + + +RMG-database Version 2.1.2 +========================== +Date: May 18, 2017 + +- Nitrogen improvements: + - Added ethylamine kinetics library + - Updated group additivity values for nitrogen species + - Added rate rules and training reactions for nitrogen species + +- Additions: + - New CO_Disproportionation family + - Added CurranPentane kinetics and thermo libraries + +- Fixes: + - Corrected some rates in FFCM1(-) to use MultiArrhenius kinetics + - Corrected a few adjlists in FFCM1(-) + + RMG-Py Version 2.1.1 ==================== Date: April 07, 2017