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Fix library reaction barrier heights for linear scaling #2729

Merged
merged 1 commit into from
Nov 21, 2024
Merged

Fix library reaction barrier heights for linear scaling #2729

merged 1 commit into from
Nov 21, 2024

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sevyharris
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@sevyharris sevyharris commented Nov 12, 2024 •
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Motivation or Problem

If you include a library for a surface mechanism that uses linear scaling, this can cause some reaction barriers to be below the endothermicity of the reaction. This PR fixes the barrier heights for library reactions that have been scaled across metals.

See #2726 for more details of the issue.

Description of Changes

This PR adds a call to fix_barrier_height() if the library reaction is a surface reaction with any species thermo that has been scaled across metals.

Testing

I have tested with this CPOX on Rh RMG input.txt and confirmed that it raises the barrier for the O2 dissociative adsorption reaction taken from the Surface/CPOX_Pt/Deutschmann2006_adjusted library:

! Reaction index: Chemkin #4; RMG #6
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted
! Flux pairs: OX(25), O2(3); OX(25), X(1); OX(25), X(1);
!
! Ea raised from 278.7 to 418.8 kJ/mol to match endothermicity of reaction.
OX(25)+OX(25)<=>X(1)+X(1)+O2(3)                     3.700000e+21 0.000     100.098

vs, the original:

! Reaction index: Chemkin #4; RMG #6
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted
! Flux pairs: OX(25), O2(3); OX(25), X(1); OX(25), X(1);
OX(25)+OX(25)<=>X(1)+X(1)+O2(3)                     3.700000e+21 0.000     66.611

I have not yet tested that it doesn't scale the same input file if you try to generate a Pt mechanism, but I plan to.
have now confirmed it doesn't bother fixing barriers for regular Pt mechanism.

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Regression Testing Results

WARNING:root:Initial mole fractions do not sum to one; normalizing.
WARNING:root:Initial mole fractions do not sum to one; normalizing.
WARNING:root:Initial mole fractions do not sum to one; normalizing.
⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:05
Current: Execution time (DD:HH:MM:SS): 00:00:01:06
Reference: Memory used: 2777.21 MB
Current: Memory used: 2767.04 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
129.39 79.85 22.98 30.09 36.61 42.21 50.22 55.39 65.95
164.90 80.93 22.21 28.97 35.25 40.69 48.70 53.97 64.36

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 4.24 4.69 5.05 5.33 5.79 6.14 6.78 7.23
k(T): -3.00 -0.74 0.70 1.71 3.07 3.97 5.33 6.15

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.77 5.83 5.88 5.92 5.97 6.02 6.10 6.16
k(T): -7.44 -4.08 -2.05 -0.69 1.02 2.06 3.46 4.18

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 4.06 4.76 5.18 5.46 5.81 6.02 6.30 6.44
k(T): -7.17 -3.66 -1.56 -0.16 1.60 2.65 4.05 4.75

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -4.55 -1.90 -0.23 0.94 2.49 3.50 5.02 5.92
k(T): -30.48 -21.35 -15.79 -12.03 -7.23 -4.28 -0.16 2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -5.30 -2.46 -0.68 0.57 2.21 3.28 4.87 5.80
k(T): -31.23 -21.91 -16.23 -12.40 -7.51 -4.50 -0.31 1.91

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -1.38 0.48 1.67 2.52 3.68 4.45 5.66 6.39
k(T): -27.24 -18.91 -13.84 -10.40 -6.02 -3.30 0.48 2.51

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -0.49 0.99 1.87 2.46 3.19 3.64 4.23 4.52
k(T): -11.95 -7.61 -5.01 -3.27 -1.10 0.20 1.93 2.80

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -0.66 0.85 1.76 2.37 3.13 3.58 4.19 4.49
k(T): -12.28 -7.86 -5.21 -3.44 -1.23 0.10 1.87 2.75

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -4.51 -1.87 -0.20 0.96 2.51 3.52 5.03 5.92
k(T): -30.44 -21.32 -15.76 -12.01 -7.22 -4.26 -0.16 2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -6.18 -3.12 -1.20 0.13 1.88 3.01 4.70 5.67
k(T): -32.11 -22.57 -16.76 -12.84 -7.84 -4.76 -0.49 1.78

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -8.04 -4.52 -2.32 -0.81 1.18 2.46 4.32 5.39
k(T): -33.97 -23.97 -17.88 -13.77 -8.54 -5.32 -0.86 1.50

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -4.55 -1.90 -0.23 0.94 2.49 3.50 5.02 5.92
k(T): -30.48 -21.35 -15.79 -12.03 -7.23 -4.28 -0.16 2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.96 4.60 5.07 5.43 5.98 6.39 7.11 7.60
k(T): -19.49 -12.98 -9.00 -6.29 -2.81 -0.64 2.42 4.08

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:09
Current: Execution time (DD:HH:MM:SS): 00:00:02:09
Reference: Memory used: 2891.60 MB
Current: Memory used: 2896.92 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 215 reactions.
Test model has 215 reactions. ✅

Non-identical kinetics! ❌
original:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](128) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127) origin: Peroxyl_Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.77 4.45 4.86 5.14 5.48 5.68 5.96 6.09
k(T): 7.83 7.49 7.23 7.02 6.68 6.42 5.95 5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species.
Test model has 202 species. ✅
Original model has 1610 reactions.
Test model has 1613 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC=O(120) + CCCCCO(130) origin: Peroxyl_Termination
The tested model has 4 reactions that the original model does not have. ❌
rxn: C[CH]CCCO(157) + CCCCCO[O](103) <=> CC=CCCO(192) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCCO(157) + CCCCCO[O](103) <=> C=CCCCO(193) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(192) + CCCCCO(130) origin: Disproportionation
rxn: C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(193) + CCCCCO(130) origin: Disproportionation

Non-identical kinetics! ❌
original:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](128) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127) origin: Peroxyl_Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.77 4.45 4.86 5.14 5.48 5.68 5.96 6.09
k(T): 7.83 7.49 7.23 7.02 6.68 6.42 5.95 5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing

Non-identical kinetics! ❌
original:
rxn: CCCCCO[O](104) + CC(CC(C)OO)O[O](103) <=> oxygen(1) + CCCCC[O](128) + CC([O])CC(C)OO(127) origin: Peroxyl_Disproportionation
tested:
rxn: CCCCCO[O](103) + CC(CC(C)OO)O[O](104) <=> oxygen(1) + CCCCC[O](127) + CC([O])CC(C)OO(129) origin: Peroxyl_Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.52 4.27 4.71 5.01 5.39 5.61 5.91 6.06
k(T): 7.79 7.46 7.21 7.00 6.67 6.41 5.94 5.60

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.096,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0.053,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:25
Current: Execution time (DD:HH:MM:SS): 00:00:01:24
Reference: Memory used: 2907.45 MB
Current: Memory used: 2901.61 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

nitrogen Passed Edge Comparison ✅

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:28
Current: Execution time (DD:HH:MM:SS): 00:00:02:22
Reference: Memory used: 2739.64 MB
Current: Memory used: 2764.22 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:00:54
Reference: Memory used: 2846.18 MB
Current: Memory used: 2868.35 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:36
Current: Execution time (DD:HH:MM:SS): 00:00:00:35
Reference: Memory used: 2969.68 MB
Current: Memory used: 2967.46 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:26
Current: Execution time (DD:HH:MM:SS): 00:00:02:23
Reference: Memory used: 3493.38 MB
Current: Memory used: 3490.88 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:05:59
Current: Execution time (DD:HH:MM:SS): 00:00:05:54
Reference: Memory used: 3408.31 MB
Current: Memory used: 3405.97 MB

RMS_CSTR_liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 233 reactions.
Test model has 233 reactions. ✅

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 206 species.
Test model has 206 species. ✅
Original model has 1508 reactions.
Test model has 1508 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCCO[O](34) <=> [OH](21) + CCC=O(44) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCCO[O](35) <=> CC[CH]OO(51) origin: intra_H_migration

Non-identical kinetics! ❌
original:
rxn: CCCO[O](34) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](95) + CCCC(C)[O](65) origin: Peroxyl_Disproportionation
tested:
rxn: CCCO[O](35) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](94) + CCCC(C)[O](64) origin: Peroxyl_Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 7.83 7.49 7.23 7.02 6.68 6.42 5.95 5.61
k(T): 3.69 4.39 4.82 5.10 5.45 5.66 5.94 6.08

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:42
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 2673.27 MB
Current: Memory used: 2688.78 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:08
Current: Execution time (DD:HH:MM:SS): 00:00:03:03
Reference: Memory used: 3631.24 MB
Current: Memory used: 3655.01 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:44
Current: Execution time (DD:HH:MM:SS): 00:00:00:43
Reference: Memory used: 2858.59 MB
Current: Memory used: 2866.04 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

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@bjkreitz bjkreitz self-requested a review November 14, 2024 22:17
@bjkreitz
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This PR looks good to me. The bigger question is if it makes sense to use a library value when you scale across the periodic table since your estimate of the barrier would not be great anyway. At least this adjustment makes sure that the barrier is somewhat reasonable. Let me know when you have tested this on a Pt mechanism and I'll leave an approving review.

@sevyharris
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Thank you @bjkreitz for reviewing this! I have now done the test for Pt and it looks good-- doesn't change any barrier heights.

I will keep that in mind about scaling from a library.

bjkreitz
bjkreitz approved these changes Nov 21, 2024
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The changes look good to me. I tested this feature by generating a mechanism for Pt(111) and Ni(111) with the Deutschmann library. Nothing is adjusted for the Pt(111) system, but a few activation barriers are raised to match the endothermicity of the reaction when scaling to Ni(111). I approve the changes. Thanks Sevy!

@bjkreitz bjkreitz force-pushed the fix_barrier_surf_lib branch from d852b7b to 33cbda3 Compare November 21, 2024 15:26
@rwest rwest enabled auto-merge November 21, 2024 16:00
@rwest rwest merged commit 881e246 into ReactionMechanismGenerator:main Nov 21, 2024
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Regression Testing Results

WARNING:root:Initial mole fractions do not sum to one; normalizing.
WARNING:root:Initial mole fractions do not sum to one; normalizing.
WARNING:root:Initial mole fractions do not sum to one; normalizing.
⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:05
Current: Execution time (DD:HH:MM:SS): 00:00:01:05
Reference: Memory used: 2780.79 MB
Current: Memory used: 2765.46 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
129.39 79.85 22.98 30.09 36.61 42.21 50.22 55.39 65.95
164.90 80.93 22.21 28.97 35.25 40.69 48.70 53.97 64.36

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 4.24 4.69 5.05 5.33 5.79 6.14 6.78 7.23
k(T): -3.00 -0.74 0.70 1.71 3.07 3.97 5.33 6.15

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.77 5.83 5.88 5.92 5.97 6.02 6.10 6.16
k(T): -7.44 -4.08 -2.05 -0.69 1.02 2.06 3.46 4.18

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 4.06 4.76 5.18 5.46 5.81 6.02 6.30 6.44
k(T): -7.17 -3.66 -1.56 -0.16 1.60 2.65 4.05 4.75

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -4.55 -1.90 -0.23 0.94 2.49 3.50 5.02 5.92
k(T): -30.48 -21.35 -15.79 -12.03 -7.23 -4.28 -0.16 2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -5.30 -2.46 -0.68 0.57 2.21 3.28 4.87 5.80
k(T): -31.23 -21.91 -16.23 -12.40 -7.51 -4.50 -0.31 1.91

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -1.38 0.48 1.67 2.52 3.68 4.45 5.66 6.39
k(T): -27.24 -18.91 -13.84 -10.40 -6.02 -3.30 0.48 2.51

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -0.49 0.99 1.87 2.46 3.19 3.64 4.23 4.52
k(T): -11.95 -7.61 -5.01 -3.27 -1.10 0.20 1.93 2.80

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -0.66 0.85 1.76 2.37 3.13 3.58 4.19 4.49
k(T): -12.28 -7.86 -5.21 -3.44 -1.23 0.10 1.87 2.75

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -4.51 -1.87 -0.20 0.96 2.51 3.52 5.03 5.92
k(T): -30.44 -21.32 -15.76 -12.01 -7.22 -4.26 -0.16 2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -6.18 -3.12 -1.20 0.13 1.88 3.01 4.70 5.67
k(T): -32.11 -22.57 -16.76 -12.84 -7.84 -4.76 -0.49 1.78

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -8.04 -4.52 -2.32 -0.81 1.18 2.46 4.32 5.39
k(T): -33.97 -23.97 -17.88 -13.77 -8.54 -5.32 -0.86 1.50

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -4.55 -1.90 -0.23 0.94 2.49 3.50 5.02 5.92
k(T): -30.48 -21.35 -15.79 -12.03 -7.23 -4.28 -0.16 2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.96 4.60 5.07 5.43 5.98 6.39 7.11 7.60
k(T): -19.49 -12.98 -9.00 -6.29 -2.81 -0.64 2.42 4.08

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:09
Current: Execution time (DD:HH:MM:SS): 00:00:02:08
Reference: Memory used: 2896.44 MB
Current: Memory used: 2902.04 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 215 reactions.
Test model has 216 reactions. ❌
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](29) <=> [OH](22) + CC=O(72) origin: intra_H_migration

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species.
Test model has 202 species. ✅
Original model has 1613 reactions.
Test model has 1618 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](29) <=> C[CH]OO(70) origin: intra_H_migration
The tested model has 6 reactions that the original model does not have. ❌
rxn: CCO[O](29) <=> [OH](22) + CC=O(72) origin: intra_H_migration
rxn: [CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(35) + CC[CH]CCOO(108) origin: H_Abstraction
rxn: [CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(35) + CCC[CH]COO(107) origin: H_Abstraction
rxn: [CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(35) + C[CH]CCCOO(109) origin: H_Abstraction
rxn: [CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(35) + CCCC[CH]OO(137) origin: H_Abstraction
rxn: CCCOO(35) + [CH2]CCCCOO(110) <=> [CH2]CCOO(70) + CCCCCOO(105) origin: H_Abstraction

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:26
Current: Execution time (DD:HH:MM:SS): 00:00:01:23
Reference: Memory used: 2886.06 MB
Current: Memory used: 2892.14 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
141.64 58.66 12.26 12.27 12.09 11.96 12.26 12.72 12.15
116.46 53.90 11.62 12.71 13.49 13.96 14.14 13.85 13.58

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)

Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -66.25 -46.19 -34.19 -26.21 -16.28 -10.36 -2.54 1.31
k(T): -49.54 -33.65 -24.16 -17.85 -10.01 -5.35 0.80 3.82

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:28
Current: Execution time (DD:HH:MM:SS): 00:00:02:22
Reference: Memory used: 2760.61 MB
Current: Memory used: 2761.19 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:54
Reference: Memory used: 2861.18 MB
Current: Memory used: 2861.33 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:36
Current: Execution time (DD:HH:MM:SS): 00:00:00:36
Reference: Memory used: 2990.49 MB
Current: Memory used: 2945.43 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:24
Current: Execution time (DD:HH:MM:SS): 00:00:02:26
Reference: Memory used: 3478.81 MB
Current: Memory used: 3482.96 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:05:28
Current: Execution time (DD:HH:MM:SS): 00:00:05:58
Reference: Memory used: 3426.12 MB
Current: Memory used: 3403.34 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 37 species. ❌
Original model has 181 reactions.
Test model has 232 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: CH2
The tested model has 3 species that the original model does not have. ❌
spc: CC=CCC(16)
spc: CCC1OC1C(154)
spc: CC(CC(C)OO)OO(171)
The original model has 6 reactions that the tested model does not have. ❌
rxn: [CH2](3) + C[CH2](6) <=> [CH2]CC(5) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCO[O](34) <=> CCCO[O](36) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCO[O](34) <=> CCCO[O](36) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCOO(73) <=> CCCOO(59) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCOO(73) <=> CCCOO(59) origin: 1,2_Insertion_carbene
rxn: CCO[O](34) <=> [OH](21) + CC=O(62) origin: intra_H_migration
The tested model has 57 reactions that the original model does not have. ❌
rxn: CC[CH]C(C)OO(50) <=> [OH](21) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: C[CH]C(CC)OO(29) <=> [OH](21) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: [O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: CCCO[O](36) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: CCCO[O](36) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(50) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29) origin: R_Addition_MultipleBond
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(50) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(50) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CCC(CC)O[O](19) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](148) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CCCCCO[O](70) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCCCOO(89) origin: H_Abstraction
rxn: CCCO[O](36) + CC(CC(C)OO)OO(171) <=> CCCOO(59) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: OO(20) + CC(CC(C)OO)O[O](148) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(38) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CC(C)OO(52) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: CCCC(C)OO(58) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](61) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCOO(71) <=> [OH](21) + O(40) + CCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](35) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](35) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: OO(20) + CC(CC(C)OO)OO(171) <=> [OH](21) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 177 species.
Test model has 206 species. ❌
Original model has 1100 reactions.
Test model has 1508 reactions. ❌
The tested model has 29 species that the original model does not have. ❌
spc: [CH]C(174)
spc: O-2(175)
spc: CCC1CO1(176)
spc: CC1OC1C(177)
spc: CC1[CH]O1(178)
spc: CC[C]1OC1C(179)
spc: CCC1[CH]O1(180)
spc: CCC1O[C]1C(181)
spc: [CH2]C1OC1C(182)
spc: C[CH]C1OC1C(183)
spc: [CH2]C1OC1CC(184)
spc: [CH2]CC1OC1C(185)
spc: CC=CC(186)
spc: C=CC(C)C(187)
spc: [CH2]C=CC(188)
spc: [CH]=CC(189)
spc: C[CH]C=CC(190)
spc: [CH2]CC=CC(191)
spc: [CH]=CCC(192)
spc: CC=[C]CC(193)
spc: C[C]=CCC(194)
spc: CC[C]CC(195)
spc: CC(CCOO)OO(196)
spc: CC(C[CH]OO)OO(197)
spc: CCOO(198)
spc: CCCOOOO(199)
spc: C[CH]C(CC)OOO(200)
spc: CC[CH]C(C)OOO(201)
spc: C[CH]C(O)CC(202)
The original model has 2 reactions that the tested model does not have. ❌
rxn: CCO[O](34) <=> [OH](21) + CC=O(62) origin: intra_H_migration
rxn: CCCO[O](36) <=> [OH](21) + CCC=O(44) origin: intra_H_migration
The tested model has 410 reactions that the original model does not have. ❌
rxn: [O]O(13) + C[CH]CC(C)OO(52) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: CCCC(C)OO(58) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](61) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCOO(71) <=> [OH](21) + O(40) + CCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](35) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](35) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: OO(20) + CC(CC(C)OO)OO(171) <=> [OH](21) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCO[O](36) <=> CC[CH]OO(45) origin: intra_H_migration
rxn: CCO[O](35) <=> C[CH]OO(62) origin: intra_H_migration
rxn: [CH]C(174) + CCC=O(127) <=> CCC1OC1C(154) origin: 1+2_Cycloaddition
rxn: O-2(175) + CC=CCC(16) <=> CCC1OC1C(154) origin: 1+2_Cycloaddition
rxn: [CH2](3) + CCC1CO1(176) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(177) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(177) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene
rxn: C[CH2](6) + CC1[CH]O1(178) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + CC[C]1OC1C(179) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [CH3](10) + CCC1[CH]O1(180) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + CCC1O[C]1C(181) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [CH3](10) + [CH2]C1OC1C(182) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + C[CH]C1OC1C(183) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + [CH2]C1OC1CC(184) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + [CH2]CC1OC1C(185) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [CH2](3) + CC=CC(186) <=> CC=CCC(16) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C=CCC(17) <=> CC=CCC(16) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC=CC(186) <=> CC=CCC(16) origin: 1,2_Insertion_carbene
rxn: C=CC(C)C(187) <=> CC=CCC(16) origin: 1,3_sigmatropic_rearrangement
rxn: [CH3](10) + [CH2]C=CC(188) <=> CC=CCC(16) origin: R_Recombination
rxn: C[CH2](6) + [CH]=CC(189) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + C[CH]C=CC(190) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + [CH2]CC=CC(191) <=> CC=CCC(16) origin: R_Recombination
rxn: [CH3](10) + [CH]=CCC(192) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + [CH2]C=CCC(82) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + CC=[C]CC(193) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + C[C]=CCC(194) <=> CC=CCC(16) origin: R_Recombination
rxn: CC[C]CC(195) <=> CC=CCC(16) origin: Singlet_Carbene_Intra_Disproportionation
rxn: C[C]CCC(86) <=> CC=CCC(16) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH2](3) + CC(CCOO)OO(196) <=> CC(CC(C)OO)OO(171) origin: 1,2_Insertion_carbene
rxn: [OH](21) + CC([O])CC(C)OO(172) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [H](8) + CC(CC(C)OO)O[O](148) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: C[CH]OO(62) + [CH2]C(C)OO(65) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [CH3](10) + CC(C[CH]OO)OO(197) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [H](8) + C[C](CC(C)OO)OO(198) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [H](8) + CC([CH]C(C)OO)OO(167) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)OO)OO(168) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [O]O(13) + CC[C]1OC1C(179) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + CCC1O[C]1C(181) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C1OC1C(183) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C1OC1CC(184) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC1OC1C(185) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C=CC(190) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC=CC(191) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C=CCC(82) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + CC=[C]CC(193) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + C[C]=CCC(194) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + C[C](CC(C)OO)OO(198) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [O]O(13) + CC([CH]C(C)OO)OO(167) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)OO)OO(168) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC(5) <=> OO(20) + C=CC(26) origin: Disproportionation
rxn: [O]O(13) + CCCO[O](36) <=> oxygen(1) + [OH](21) + CCC[O](94) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + CCCO[O](36) <=> oxygen(1) + O(40) + CCC=O(127) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCO[O](36) <=> CCCOOOO(199) origin: R_Recombination
rxn: [O]O(13) + C[CH]CC(C)OO(52) <=> OO(20) + CC=CC(C)OO(139) origin: Disproportionation
rxn: [O]O(13) + C[CH]CC(C)OO(52) <=> OO(20) + C=CCC(C)OO(140) origin: Disproportionation
rxn: C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: OO(20) + CC[C]1OC1C(179) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + CCC1O[C]1C(181) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + C[CH]C1OC1C(183) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + [CH2]C1OC1CC(184) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + [CH2]CC1OC1C(185) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + C[CH]C=CC(190) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + [CH2]CC=CC(191) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + [CH2]C=CCC(82) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + CC=[C]CC(193) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + C[C]=CCC(194) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + C[C](CC(C)OO)OO(198) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: OO(20) + CC([CH]C(C)OO)OO(167) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: OO(20) + [CH2]C(CC(C)OO)OO(168) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]CC(7) <=> CC[C]1OC1C(179) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]CC(7) <=> CCC1O[C]1C(181) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(190) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(82) + pentane(2) origin: H_Abstraction
rxn: CC=[C]CC(193) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[C]=CCC(194) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + pentane(2) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CCC(11) <=> CC[C]1OC1C(179) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CCC(11) <=> CCC1O[C]1C(181) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(190) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(82) + pentane(2) origin: H_Abstraction
rxn: CC=[C]CC(193) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[C]=CCC(194) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + pentane(2) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(179) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CCC1O[C]1C(181) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CC=CCC(16) + CCC(CC)O[O](19) <=> C[CH]C=CC(190) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]C=CCC(82) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(198) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(38) + CC[C]1OC1C(179) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(38) + CCC1O[C]1C(181) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(38) + C[CH]C1OC1C(183) origin: H_Abstraction
rxn: CCC(38) + [CH2]C1OC1CC(184) <=> [CH2]CC(5) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCC(38) + [CH2]CC1OC1C(185) <=> [CH2]CC(5) + CCC1OC1C(154) origin: H_Abstraction
rxn: [CH2]CC(5) + CC=CCC(16) <=> CCC(38) + C[CH]C=CC(190) origin: H_Abstraction
rxn: CCC(38) + [CH2]CC=CC(191) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction
rxn: [CH2]CC(5) + CC=CCC(16) <=> CCC(38) + [CH2]C=CCC(82) origin: H_Abstraction
rxn: CCC(38) + CC=[C]CC(193) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction
rxn: CCC(38) + C[C]=CCC(194) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(38) + C[C](CC(C)OO)OO(198) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(38) + CC([CH]C(C)OO)OO(167) origin: H_Abstraction
rxn: CCC(38) + [CH2]C(CC(C)OO)OO(168) <=> [CH2]CC(5) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCC(CC)OO(23) + CC(CC(C)OO)OO(171) <=> O(40) + CCC(CC)O[O](19) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(23) + CC(CC(C)OO)OO(171) <=> O(40) + CCC([O])CC(39) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC[C]1OC1C(179) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCC1O[C]1C(181) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(190) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C=CCC(82) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(198) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCO[O](36) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC[O](94) + CC([O])CC(C)OO(172) origin: Peroxyl_Disproportionation
rxn: CCCO[O](36) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC=O(127) + CC(O)CC(C)OO(173) origin: Peroxyl_Termination
rxn: CCCO[O](36) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCCO(126) + CC(=O)CC(C)OO(166) origin: Peroxyl_Termination
rxn: CCCOO(59) + CC[C]1OC1C(179) <=> CCCO[O](36) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(59) + CCC1O[C]1C(181) <=> CCCO[O](36) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(59) + C[CH]C1OC1C(183) <=> CCCO[O](36) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]C1OC1CC(184) <=> CCCO[O](36) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]CC1OC1C(185) <=> CCCO[O](36) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCO[O](36) + CC=CCC(16) <=> CCCOO(59) + C[CH]C=CC(190) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]CC=CC(191) <=> CCCO[O](36) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]C=CCC(82) <=> CCCO[O](36) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(59) + CC=[C]CC(193) <=> CCCO[O](36) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(59) + C[C]=CCC(194) <=> CCCO[O](36) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(59) + C[C](CC(C)OO)OO(198) <=> CCCO[O](36) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(59) + CC([CH]C(C)OO)OO(167) <=> CCCO[O](36) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]C(CC(C)OO)OO(168) <=> CCCO[O](36) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCC[C](C)OO(64) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC[C](C)OO(64) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(51) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]C(CCC)OO(51) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CCCC(C)OO(58) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)O[O](33) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> CC[C]1OC1C(179) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> CCC1O[C]1C(181) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> C[CH]C1OC1C(183) + pentane(2) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(190) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(82) + pentane(2) origin: H_Abstraction
rxn: CC=[C]CC(193) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C[C]=CCC(194) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(167) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(179) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](70) origin: H_Abstraction
rxn: CCC1O[C]1C(181) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](70) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](70) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](70) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](70) origin: H_Abstraction
rxn: CC=CCC(16) + CCCCCO[O](70) <=> C[CH]C=CC(190) + CCCCCOO(89) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70) origin: H_Abstraction
rxn: [CH2]C=CCC(82) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(198) + CCCCCOO(89) <=> CCCCCO[O](70) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCCCCOO(89) <=> CCCCCO[O](70) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCCCCOO(89) <=> CCCCCO[O](70) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(179) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(181) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(183) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(184) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(185) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[CH]C=CC(190) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(191) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(82) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + CC=[C]CC(193) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[C]=CCC(194) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> C[CH]C(O)CC(202) origin: R_Addition_MultipleBond
rxn: [OH](21) + CC=CCC(16) <=> CC[CH]C(C)O(102) origin: R_Addition_MultipleBond
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(198) origin: H_Abstraction
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + CC([CH]C(C)OO)OO(167) origin: H_Abstraction
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(168) origin: H_Abstraction
rxn: CC[C]1OC1C(179) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(183) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(185) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[C]1OC1C(179) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(181) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(183) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(184) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(185) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: C=CC[CH]C(80) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=CC[CH]C(80) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(82) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(82) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(83) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(84) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(84) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(85) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(85) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(190) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(191) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(82) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(190) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(191) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(82) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(193) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[C](CC(C)OO)OO(198) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC([CH]C(C)OO)OO(167) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(168) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(198) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(167) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(168) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(75) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CCOO(75) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(74) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC[CH]COO(74) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(76) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCCOO(76) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(93) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC[CH]OO(93) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(77) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCCOO(77) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: CCCCCOO(89) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](70) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(89) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCC[O](90) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]COO(54) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]COO(54) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(45) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(45) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(55) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(55) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: CCCOO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCO[O](36) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCC[O](94) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCOO(71) <=> [O]O(13) + O(40) + CC[O](96) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]OO(62) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]OO(62) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(68) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(68) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> CC[C]1OC1C(179) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> CCC1O[C]1C(181) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> C[CH]C1OC1C(183) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> [CH2]C1OC1CC(184) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> [CH2]CC1OC1C(185) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](61) <=> C[CH]C=CC(190) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]CC=CC(191) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]C=CCC(82) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(167) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(168) + CCCC(C)O(107) origin: H_Abstraction
rxn: O(40) + CC=CCC(16) <=> CCCC(C)O(107) origin: 1,3_Insertion_ROR
rxn: O(40) + CC=CCC(16) <=> CCC(O)CC(42) origin: 1,3_Insertion_ROR
rxn: OO(20) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]O(122) + CC[C]1OC1C(179) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(122) + CCC1O[C]1C(181) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(122) + C[CH]C1OC1C(183) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]C1OC1CC(184) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]CC1OC1C(185) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](96) + CC[C]1OC1C(179) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](96) + CCC1O[C]1C(181) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](96) + C[CH]C1OC1C(183) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](96) + [CH2]C1OC1CC(184) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](96) + [CH2]CC1OC1C(185) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: C=C[O](120) + C[CH]CCC(11) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C=C[O](120) + CC[CH]CC(7) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=O(121) + C[CH]CCC(11) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=O(121) + CC[CH]CC(7) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + C[CH]C=CC(190) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]CC=CC(191) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]C=CCC(82) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + CC=[C]CC(193) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + C[C]=CCC(194) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](96) + C[CH]C=CC(190) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](96) + [CH2]CC=CC(191) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](96) + [CH2]C=CCC(82) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](96) + CC=[C]CC(193) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](96) + C[C]=CCC(194) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + CC(CC(C)OO)O[O](148) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(122) + C[C](CC(C)OO)OO(198) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(122) + CC([CH]C(C)OO)OO(167) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]C(CC(C)OO)OO(168) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](96) + CC(CC(C)OO)O[O](148) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](96) + C[C](CC(C)OO)OO(198) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](96) + CC([CH]C(C)OO)OO(167) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](96) + [CH2]C(CC(C)OO)OO(168) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CCC1OC1C(154) + C[CH]CC(C)OO(52) <=> CC[C]1OC1C(179) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CC(C)OO(52) <=> CCC1O[C]1C(181) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CC(C)OO(52) <=> C[CH]C=CC(190) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CC(C)OO(52) <=> [CH2]C=CCC(82) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: C[CH]C(32) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C(32) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: CCC1OC1C(154) + CC[CH]C(C)OO(50) <=> CC[C]1OC1C(179) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]C(C)OO(50) <=> CCC1O[C]1C(181) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]C(C)OO(50) <=> C[CH]C=CC(190) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]C(C)OO(50) <=> [CH2]C=CCC(82) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]C(CC)OO(29) <=> CC[C]1OC1C(179) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]C(CC)OO(29) <=> CCC1O[C]1C(181) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]C(CC)OO(29) <=> C[CH]C=CC(190) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]C(CC)OO(29) <=> [CH2]C=CCC(82) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(179) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCC1O[C]1C(181) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(190) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]C=CCC(82) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CC=[C]CC(193) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[C]=CCC(194) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(198) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(179) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[C]1OC1C(179) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(181) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(181) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(183) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(183) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(185) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(185) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C=CC(190) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(190) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(191) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(191) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(82) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(82) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(193) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(193) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(198) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(167) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(168) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + C[C](CC(C)OO)OO(198) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + CC([CH]C(C)OO)OO(167) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(168) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC(CC(C)OO)OO(171) + CC(CC(C)OO)OO(171) <=> O(40) + CC([O])CC(C)OO(172) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]OO(24) + CCCCCOO[O](112) <=> oxygen(1) + [O]O(13) + CCCCCO[O](70) origin: Peroxyl_Disproportionation
rxn: OO(20) + OOO(113) <=> [O]O(13) + [O]O(13) + O(40) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(113) + CCCOO(59) <=> [O]O(13) + O(40) + CCCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(113) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition

Non-identical kinetics! ❌
original:
rxn: CCCO[O](36) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](92) + CCCC(C)[O](65) origin: Peroxyl_Disproportionation
tested:
rxn: CCCO[O](36) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](94) + CCCC(C)[O](61) origin: Peroxyl_Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 7.83 7.49 7.23 7.02 6.68 6.42 5.95 5.61
k(T): 3.69 4.39 4.82 5.10 5.45 5.66 5.94 6.08

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

The following observables did not match:

❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 1000 s
T0: 600 K
P0: 1 bar
Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1}

RMS_CSTR_liquid_oxidation Failed Observable Testing ❌

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 2699.20 MB
Current: Memory used: 2686.16 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:05
Current: Execution time (DD:HH:MM:SS): 00:00:03:05
Reference: Memory used: 3622.42 MB
Current: Memory used: 3657.51 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:44
Current: Execution time (DD:HH:MM:SS): 00:00:00:43
Reference: Memory used: 2858.36 MB
Current: Memory used: 2859.58 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

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@sevyharris @bjkreitz @rwest