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exempt announcements from being closed as stale #2565

Merged
merged 1 commit into from
Oct 27, 2023
Merged

exempt announcements from being closed as stale #2565

merged 1 commit into from
Oct 27, 2023

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JacksonBurns
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Stale label action currently closes old issues and PRs if they have had no interaction in 90 days, except when they are labeled with bug. This PR also excepts those labeled with Announcement, especially meant for #2559 which will be open for a while but is not a bug.

@JacksonBurns JacksonBurns added Status: Ready for Review PR is complete and ready to be reviewed Complexity: Low labels Oct 27, 2023
@JacksonBurns JacksonBurns self-assigned this Oct 27, 2023
xiaoruiDong
xiaoruiDong approved these changes Oct 27, 2023
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LGTM.

Minor: There are a few issues labeled as python 3.11 transition. Do you think it is better to include this label as exempt-issue-labels and remove it once we finish the transition or add the bug/announcement label to them to avoid them being automatically closed?

@JacksonBurns
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Minor: There are a few issues labeled as python 3.11 transition. Do you think it is better to include this label as exempt-issue-labels and remove it once we finish the transition or add the bug/announcement label to them to avoid them being automatically closed?

Easier to just add the announcement label to them, otherwise we would need another PR in the future to remove their label from this action. I also don't mind those issues getting closed - it reminds me to get back to work on them 😅

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We're currently processing your upload. This comment will be updated when the results are available.

@JacksonBurns JacksonBurns merged commit dc2da84 into main Oct 27, 2023
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@JacksonBurns JacksonBurns deleted the stale-action-patch branch October 27, 2023 20:43
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Regression Testing Results

⚠️ 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): 00:00:01:45
Current: Execution time (DD:HH:MM:SS): 00:00:01:25
Reference: Memory used: 2041.71 MB
Current: Memory used: 2057.16 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): 00:00:03:27
Current: Execution time (DD:HH:MM:SS): 00:00:02:48
Reference: Memory used: 2164.25 MB
Current: Memory used: 2178.32 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 216 reactions.
Test model has 215 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](31) <=> [OH](22) + CC=O(69) 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 1613 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](31) <=> [OH](22) + CC=O(69) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](29) <=> C[CH]OO(70) origin: intra_H_migration

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): 00:00:02:16
Current: Execution time (DD:HH:MM:SS): 00:00:01:45
Reference: Memory used: 2165.33 MB
Current: Memory used: 2173.76 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 132 species.
Test model has 132 species. ✅
Original model has 997 reactions.
Test model has 997 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)
116.46 53.90 11.62 12.71 13.49 13.96 14.14 13.85 13.58
141.64 58.66 12.26 12.27 12.09 11.96 12.26 12.72 12.15

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + 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): -49.54 -33.65 -24.16 -17.85 -10.01 -5.35 0.80 3.82
k(T): -66.25 -46.19 -34.19 -26.21 -16.28 -10.36 -2.54 1.31

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""")
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""")
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): 00:00:04:17
Current: Execution time (DD:HH:MM:SS): 00:00:03:21
Reference: Memory used: 2026.54 MB
Current: Memory used: 2047.90 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): 00:00:01:24
Current: Execution time (DD:HH:MM:SS): 00:00:01:08
Reference: Memory used: 2135.88 MB
Current: Memory used: 2157.47 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

The following observables did not match:

❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 0.01 s
T0: 900 K
P0: 30 bar
Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}

sulfur Failed Observable Testing ❌

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:43
Reference: Memory used: 2287.94 MB
Current: Memory used: 2292.48 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 Failed Edge Comparison ❌

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

Non-identical kinetics! ❌
original:
rxn: O2(2) + [O]O(4) => [O]OO[O](17) + [H](3) origin: PDepNetwork #5
tested:
rxn: O2(2) + [O]O(4) => [O]OO[O](17) + [H](3) origin: PDepNetwork #5

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -82.04 -60.38 -47.27 -38.46 -27.30 -20.50 -11.24 -6.53
k(T): -83.19 -61.32 -48.07 -39.17 -27.88 -20.98 -11.59 -6.79

kinetics: Chebyshev(coeffs=[[-38.7,-3.614e-05,-2.516e-05,-1.397e-05],[37.66,-3.773e-05,-2.626e-05,-1.458e-05],[0.396,-1.739e-05,-1.21e-05,-6.721e-06],[0.09623,-7.406e-06,-5.155e-06,-2.862e-06],[0.01887,-2.94e-06,-2.046e-06,-1.136e-06],[-0.003473,-1.16e-06,-8.076e-07,-4.483e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2000,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
kinetics: Chebyshev(coeffs=[[-39.45,-3.91e-05,-2.721e-05,-1.511e-05],[38.1,-3.967e-05,-2.761e-05,-1.533e-05],[0.4317,-1.786e-05,-1.243e-05,-6.901e-06],[0.1078,-7.486e-06,-5.21e-06,-2.893e-06],[0.02697,-2.978e-06,-2.072e-06,-1.15e-06],[-0.006763,-1.152e-06,-8.017e-07,-4.45e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2000,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
Identical kinetics comments:
kinetics:

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:52
Current: Execution time (DD:HH:MM:SS): 00:00:03:17
Reference: Memory used: 2670.18 MB
Current: Memory used: 2686.30 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): 00:00:09:40
Current: Execution time (DD:HH:MM:SS): 00:00:08:00
Reference: Memory used: 2664.40 MB
Current: Memory used: 2637.29 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 233 reactions.
Test model has 254 reactions. ❌
The original model has 2 species that the tested model does not have. ❌
spc: CCC1OC1C(154)
spc: CC(CC(C)OO)OO(171)
The tested model has 2 species that the original model does not have. ❌
spc: [CH2]CC(CC)OO(32)
spc: C[CH]CCCOO(78)
The original model has 23 reactions that the tested model does not have. ❌
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: 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(31) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(23) 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: CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C[CH]CC(C)OO(48) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCCO[O](34) + CC(CC(C)OO)OO(171) <=> CCCOO(60) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCCCCO[O](71) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCCCOO(91) 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(37) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: C[CH]C(CC)OO(31) <=> [OH](21) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
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: [O]O(13) + C[CH]CC(C)OO(48) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: CCCC(C)OO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](65) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CC(CC(C)OO)OO(171) <=> [OH](21) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 44 reactions that the original model does not have. ❌
rxn: CCCCCO[O](71) <=> C[CH]CCCOO(78) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(78) <=> oxygen(1) + CCCCCOO(91) origin: H_Abstraction
rxn: OO(20) + C[CH]CCCOO(78) <=> [O]O(13) + CCCCCOO(91) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(78) <=> C=CCCC(25) + CCCCCOO(91) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(78) <=> C=CCCC(25) + CCCCCOO(91) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCOO(91) <=> C[CH]CCCOO(78) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(78) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(91) origin: H_Abstraction
rxn: C[CH]CCCOO(78) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCCCOO(91) origin: H_Abstraction
rxn: C[CH]CCCOO(78) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CCCCCOO(91) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(91) <=> C[CH]CCCOO(78) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(78) + CCCCCOO(91) <=> CCCCCO[O](71) + CCCCCOO(91) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(91) <=> CCC(37) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: CCCOO(59) + C[CH]CCCOO(78) <=> CCCO[O](34) + CCCCCOO(91) origin: H_Abstraction
rxn: [OH](22) + CCCCCOO(91) <=> O(40) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(78) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(51) + CCCCCOO(91) origin: H_Abstraction
rxn: CCC(CC)O[O](18) <=> [CH2]CC(CC)OO(32) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CC(CC)OO(32) <=> oxygen(1) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21) origin: H_Abstraction
rxn: OO(20) + [CH2]CC(CC)OO(32) <=> [O]O(13) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]CC(CC)OO(32) <=> CCCO[O](34) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + pentane(2) <=> [CH2]CCCC(12) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CCOO(73) + [CH2]CC(CC)OO(32) <=> CCO[O](35) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CC(CC)OO(32) <=> C=CCCC(25) + CCC(CC)OO(21) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> C=CCCC(25) + CCC(CC)OO(21) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(91) <=> CCCCCO[O](71) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [OH](22) + CCC(CC)OO(21) <=> O(40) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: CCC(37) + [CH2]CC(CC)OO(32) <=> [CH2]CC(5) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(51) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31) origin: intra_H_migration
rxn: C[CH]C(CC)OO(31) <=> [CH2]CC(CC)OO(32) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(32) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(49) + CCC(CC)OO(21) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(91) <=> C[CH]CCCOO(78) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(91) <=> C[CH]CCCOO(78) + CCC(CC)OO(21) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation
rxn: CC[CH]C(C)OO(49) + CCCCCOO(91) <=> C[CH]CCCOO(78) + CCCC(C)OO(60) origin: H_Abstraction
rxn: C[CH]CCC(11) + C[CH]CCCOO(78) <=> CC=CCC(16) + CCCCCOO(91) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCCOO(78) <=> CC=CCC(16) + CCCCCOO(91) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 206 species.
Test model has 199 species. ❌
Original model has 1508 reactions.
Test model has 1372 reactions. ❌
The original model has 17 species that the tested model does not have. ❌
spc: CC(CCOO)OO(174)
spc: CC(C[CH]OO)OO(175)
spc: CCOO(176)
spc: [CH]C(177)
spc: O-2(178)
spc: CCC1CO1(179)
spc: CC1OC1C(180)
spc: CC1[CH]O1(181)
spc: CC[C]1OC1C(182)
spc: CCC1[CH]O1(183)
spc: CCC1O[C]1C(184)
spc: [CH2]C1OC1C(185)
spc: C[CH]C1OC1C(186)
spc: [CH2]C1OC1CC(187)
spc: [CH2]CC1OC1C(188)
spc: C[CH]C(CC)OOO(200)
spc: CC[CH]C(C)OOO(201)
The tested model has 10 species that the original model does not have. ❌
spc: [CH2]C(C)CCOO(169)
spc: CC1CCCO1(170)
spc: CC=CCCOO(171)
spc: C=CCCCOO(172)
spc: CC(O)CCCO
spc: CCC1CCO1(174)
spc: CCC([O])CCO(175)
spc: CC(CCCOO)OO
spc: CCC(CCO[O])OO(189)
spc: CCC(OO)C(C)OO(192)
The original model has 221 reactions that the tested model does not have. ❌
rxn: CCCC(C)OO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](65) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
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: [CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> CC=CC(C)OO(139) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> C=CCC(C)OO(140) + pentane(2) origin: Disproportionation
rxn: C[CH]CC(C)OO(48) + CC(CC(C)OO)O[O](148) <=> CC=CC(C)OO(139) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CC(C)OO(48) + CC(CC(C)OO)O[O](148) <=> C=CCC(C)OO(140) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CCCC(C)OO[O](107) + CCCCCOO[O](113) <=> oxygen(1) + CCCC(C)O[O](33) + CCCCCO[O](71) origin: Peroxyl_Disproportionation
rxn: [CH2](3) + CC(CCOO)OO(174) <=> 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(66) + [CH2]C(C)OO(69) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [CH3](10) + CC(C[CH]OO)OO(175) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [H](8) + C[C](CC(C)OO)OO(176) <=> 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: [CH]C(177) + CCC=O(50) <=> CCC1OC1C(154) origin: 1+2_Cycloaddition
rxn: O-2(178) + CC=CCC(16) <=> CCC1OC1C(154) origin: 1+2_Cycloaddition
rxn: [CH2](3) + CCC1CO1(179) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(180) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(180) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene
rxn: C[CH2](6) + CC1[CH]O1(181) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + CC[C]1OC1C(182) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [CH3](10) + CCC1[CH]O1(183) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + CCC1O[C]1C(184) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [CH3](10) + [CH2]C1OC1C(185) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + C[CH]C1OC1C(186) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + [CH2]C1OC1CC(187) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + [CH2]CC1OC1C(188) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [O]O(13) + C[C](CC(C)OO)OO(176) <=> 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) + CC[C]1OC1C(182) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + CCC1O[C]1C(184) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C1OC1C(186) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C1OC1CC(187) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC1OC1C(188) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC(5) <=> OO(20) + C=CC(26) origin: Disproportionation
rxn: OO(20) + C[C](CC(C)OO)OO(176) <=> [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: 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(182) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + CCC1O[C]1C(184) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + C[CH]C1OC1C(186) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + [CH2]C1OC1CC(187) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + [CH2]CC1OC1C(188) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + 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) + CC[CH]CC(7) <=> CC[C]1OC1C(182) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]CC(7) <=> CCC1O[C]1C(184) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(186) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]C1OC1CC(187) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC1OC1C(188) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + 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: CCC1OC1C(154) + C[CH]CCC(11) <=> CC[C]1OC1C(182) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CCC(11) <=> CCC1O[C]1C(184) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(186) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]C1OC1CC(187) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CC1OC1C(188) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + C[C](CC(C)OO)OO(176) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC([CH]C(C)OO)OO(167) origin: H_Abstraction
rxn: CCC(37) + [CH2]C(CC(C)OO)OO(168) <=> [CH2]CC(5) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CC[C]1OC1C(182) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CCC1O[C]1C(184) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + C[CH]C1OC1C(186) origin: H_Abstraction
rxn: CCC(37) + [CH2]C1OC1CC(187) <=> [CH2]CC(5) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCC(37) + [CH2]CC1OC1C(188) <=> [CH2]CC(5) + CCC1OC1C(154) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(176) + 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: CC[C]1OC1C(182) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CCC1O[C]1C(184) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[CH]C1OC1C(186) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]C1OC1CC(187) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC1OC1C(188) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(176) + CCCC(C)OO(59) <=> 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(59) <=> 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(59) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(182) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCC1O[C]1C(184) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]C1OC1C(186) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C1OC1CC(187) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]CC1OC1C(188) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCCOO(60) + C[C](CC(C)OO)OO(176) <=> CCCO[O](34) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(60) + CC([CH]C(C)OO)OO(167) <=> CCCO[O](34) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(60) + [CH2]C(CC(C)OO)OO(168) <=> CCCO[O](34) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(60) + CC[C]1OC1C(182) <=> CCCO[O](34) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(60) + CCC1O[C]1C(184) <=> CCCO[O](34) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(60) + C[CH]C1OC1C(186) <=> CCCO[O](34) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(60) + [CH2]C1OC1CC(187) <=> CCCO[O](34) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(60) + [CH2]CC1OC1C(188) <=> CCCO[O](34) + CCC1OC1C(154) origin: H_Abstraction
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: [CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + 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: CCC1OC1C(154) + [CH2]CCCC(12) <=> CC[C]1OC1C(182) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> CCC1O[C]1C(184) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> C[CH]C1OC1C(186) + pentane(2) origin: H_Abstraction
rxn: [CH2]C1OC1CC(187) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CC1OC1C(188) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCCC(C)OO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)O[O](33) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(176) 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: [OH](21) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(182) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(184) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(186) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(187) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(188) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(176) + CCCCCOO(91) <=> CCCCCO[O](71) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCCCCOO(91) <=> CCCCCO[O](71) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCCCCOO(91) <=> CCCCCO[O](71) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(182) + CCCCCOO(91) <=> CCC1OC1C(154) + CCCCCO[O](71) origin: H_Abstraction
rxn: CCC1O[C]1C(184) + CCCCCOO(91) <=> CCC1OC1C(154) + CCCCCO[O](71) origin: H_Abstraction
rxn: C[CH]C1OC1C(186) + CCCCCOO(91) <=> CCC1OC1C(154) + CCCCCO[O](71) origin: H_Abstraction
rxn: [CH2]C1OC1CC(187) + CCCCCOO(91) <=> CCC1OC1C(154) + CCCCCO[O](71) origin: H_Abstraction
rxn: [CH2]CC1OC1C(188) + CCCCCOO(91) <=> CCC1OC1C(154) + CCCCCO[O](71) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[C](CC(C)OO)OO(176) <=> 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(176) <=> 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: CC[C]1OC1C(182) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(186) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(187) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(188) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[C]1OC1C(182) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(184) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(186) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(187) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(188) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CCCOO(60) + CC(CC(C)OO)OO(171) <=> O(40) + CCCO[O](34) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(60) + CC(CC(C)OO)OO(171) <=> O(40) + CCC[O](95) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(91) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](71) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(91) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCC[O](96) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(167) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(168) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> CC[C]1OC1C(182) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> CCC1O[C]1C(184) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> C[CH]C1OC1C(186) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> [CH2]C1OC1CC(187) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> [CH2]CC1OC1C(188) + CCCC(C)O(108) origin: H_Abstraction
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(123) + CC(CC(C)OO)O[O](148) <=> CC=O(62) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(123) + C[C](CC(C)OO)OO(176) <=> CC=O(62) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(123) + CC([CH]C(C)OO)OO(167) <=> CC=O(62) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]C(CC(C)OO)OO(168) <=> CC=O(62) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](93) + CC(CC(C)OO)O[O](148) <=> CC=O(62) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](93) + C[C](CC(C)OO)OO(176) <=> CC=O(62) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](93) + CC([CH]C(C)OO)OO(167) <=> CC=O(62) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](93) + [CH2]C(CC(C)OO)OO(168) <=> CC=O(62) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(123) + CC[C]1OC1C(182) <=> CC=O(62) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(123) + CCC1O[C]1C(184) <=> CC=O(62) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(123) + C[CH]C1OC1C(186) <=> CC=O(62) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]C1OC1CC(187) <=> CC=O(62) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]CC1OC1C(188) <=> CC=O(62) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](93) + CC[C]1OC1C(182) <=> CC=O(62) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](93) + CCC1O[C]1C(184) <=> CC=O(62) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](93) + C[CH]C1OC1C(186) <=> CC=O(62) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](93) + [CH2]C1OC1CC(187) <=> CC=O(62) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](93) + [CH2]CC1OC1C(188) <=> CC=O(62) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]CC(C)OO(48) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CC[C]1OC1C(182) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CCC1O[C]1C(184) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C[CH]C1OC1C(186) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: [CH2]C1OC1CC(187) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: [CH2]CC1OC1C(188) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CC[C]1OC1C(182) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CCC1O[C]1C(184) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C[CH]C1OC1C(186) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: [CH2]C1OC1CC(187) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: [CH2]CC1OC1C(188) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + 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(31) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]C(CC)OO(31) <=> CC[C]1OC1C(182) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]C(CC)OO(31) <=> CCC1O[C]1C(184) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C1OC1C(186) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: [CH2]C1OC1CC(187) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: [CH2]CC1OC1C(188) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(176) + 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(182) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCC1O[C]1C(184) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[CH]C1OC1C(186) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]C1OC1CC(187) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]CC1OC1C(188) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
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: C[CH]CCC(11) + C[C](CC(C)OO)OO(176) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + C[C](CC(C)OO)OO(176) <=> 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: CC[CH]CC(7) + 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) + [CH2]C(CC(C)OO)OO(168) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[C]1OC1C(182) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[C]1OC1C(182) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(187) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(187) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: OOO(114) + CCCOO(60) <=> [O]O(13) + O(40) + CCCO[O](34) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](34) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 85 reactions that the original model does not have. ❌
rxn: [CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31) origin: intra_H_migration
rxn: C[CH]C(CC)OO(31) <=> [CH2]CC(CC)OO(32) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(91) <=> C[CH]CCCOO(78) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]C(C)CCOO(169) <=> C[CH]CCCOO(78) origin: 1,2_shiftC
rxn: C[CH]CCCOO(78) <=> [OH](22) + CC1CCCO1(170) origin: Cyclic_Ether_Formation
rxn: [H](8) + CC=CCCOO(171) <=> C[CH]CCCOO(78) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CCCCOO(172) <=> C[CH]CCCOO(78) origin: R_Addition_MultipleBond
rxn: [CH2]COO(63) + C=CC(26) <=> C[CH]CCCOO(78) origin: R_Addition_MultipleBond
rxn: CC[CH]CCOO(77) <=> C[CH]CCCOO(78) origin: intra_H_migration
rxn: [CH2]CCCCOO(79) <=> C[CH]CCCOO(78) origin: intra_H_migration
rxn: CCC[CH]COO(76) <=> C[CH]CCCOO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(98) <=> C[CH]CCCOO(78) origin: intra_H_migration
rxn: C[CH]CCCOO(78) <=> CC(O)CCC[O](173) origin: intra_OH_migration
rxn: [CH2](3) + [CH2]CC(C)OO(70) <=> [CH2]CC(CC)OO(32) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + [CH2]CC(C)OO(70) <=> [CH2]CC(CC)OO(32) origin: 1,2_Insertion_carbene
rxn: [CH2]CC(CC)OO(32) <=> [OH](22) + CCC1CCO1(174) origin: Cyclic_Ether_Formation
rxn: [H](8) + C=CC(CC)OO(155) <=> [CH2]CC(CC)OO(32) origin: R_Addition_MultipleBond
rxn: C=C(27) + CC[CH]OO(54) <=> [CH2]CC(CC)OO(32) origin: R_Addition_MultipleBond
rxn: [CH2]CC(CC)OO(32) <=> CC[C](CC)OO(55) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(32) <=> CCC([O])CCO(175) origin: intra_OH_migration
rxn: oxygen(1) + C[CH]CCCOO(78) <=> [O]O(13) + CC=CCCOO(171) origin: Disproportionation
rxn: oxygen(1) + C[CH]CCCOO(78) <=> [O]O(13) + C=CCCCOO(172) origin: Disproportionation
rxn: oxygen(1) + C[CH]CCCOO(78) <=> CC(CCCOO)O[O](188) origin: R_Recombination
rxn: oxygen(1) + [CH2]CC(CC)OO(32) <=> [O]O(13) + C=CC(CC)OO(155) origin: Disproportionation
rxn: oxygen(1) + [CH2]CC(CC)OO(32) <=> CCC(CCO[O])OO(189) origin: R_Recombination
rxn: [O]O(13) + C[CH]C(CC)OO(31) <=> OO(20) + CC=C(CC)OO(154) origin: Disproportionation
rxn: [O]O(13) + C[CH]C(CC)OO(31) <=> OO(20) + C=CC(CC)OO(155) origin: Disproportionation
rxn: [O]O(13) + C[CH]C(CC)OO(31) <=> CCC(OO)C(C)OO(192) origin: R_Recombination
rxn: [O]O(13) + CC[CH]C(C)OO(49) <=> OO(20) + CCC=C(C)OO(159) origin: Disproportionation
rxn: [O]O(13) + CC[CH]C(C)OO(49) <=> OO(20) + CC=CC(C)OO(145) origin: Disproportionation
rxn: [O]O(13) + CC[CH]C(C)OO(49) <=> CCC(OO)C(C)OO(192) origin: R_Recombination
rxn: CCC(CC)O[O](18) + C[CH]CCCOO(78) <=> CC=CCCOO(171) + CCC(CC)OO(21) origin: Disproportionation
rxn: CCC(CC)O[O](18) + C[CH]CCCOO(78) <=> C=CCCCOO(172) + CCC(CC)OO(21) origin: Disproportionation
rxn: CCC(CC)O[O](18) + [CH2]CC(CC)OO(32) <=> C=CC(CC)OO(155) + CCC(CC)OO(21) origin: Disproportionation
rxn: CCCC(C)O[O](33) + C[CH]CCCOO(78) <=> CC=CCCOO(171) + CCCC(C)OO(60) origin: Disproportionation
rxn: CCCC(C)O[O](33) + C[CH]CCCOO(78) <=> C=CCCCOO(172) + CCCC(C)OO(60) origin: Disproportionation
rxn: CCCC(C)O[O](33) + [CH2]CC(CC)OO(32) <=> C=CC(CC)OO(155) + CCCC(C)OO(60) origin: Disproportionation
rxn: C[CH]CCCOO(78) + CCC(CC)OO(21) <=> CC[C](CC)OO(55) + CCCCCOO(91) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCC(CC)OO(21) <=> CC[C](CC)OO(55) + CCC(CC)OO(21) origin: H_Abstraction
rxn: C[CH]CCCOO(78) + CCCC(C)OO(60) <=> CCC[C](C)OO(68) + CCCCCOO(91) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(50) + CCCCCOO(91) <=> C[CH]CCCOO(78) + CCCC(C)OO(60) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(52) + CCCCCOO(91) <=> C[CH]CCCOO(78) + CCCC(C)OO(60) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(60) <=> CCC[C](C)OO(68) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(50) + CCC(CC)OO(21) <=> [CH2]CC(CC)OO(32) + CCCC(C)OO(60) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(52) + CCC(CC)OO(21) <=> [CH2]CC(CC)OO(32) + CCCC(C)OO(60) origin: H_Abstraction
rxn: C=CC[CH]C(82) + CCCCCOO(91) <=> C=CCCC(25) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: C=CCCC(25) + C[CH]CCCOO(78) <=> [CH2]C=CCC(84) + CCCCCOO(91) origin: H_Abstraction
rxn: [CH2]CCC=C(85) + CCCCCOO(91) <=> C=CCCC(25) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: C=[C]CCC(86) + CCCCCOO(91) <=> C=CCCC(25) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: [CH]=CCCC(87) + CCCCCOO(91) <=> C=CCCC(25) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: C=CCCC(25) + [CH2]CC(CC)OO(32) <=> C=CC[CH]C(82) + CCC(CC)OO(21) origin: H_Abstraction
rxn: C=CCCC(25) + [CH2]CC(CC)OO(32) <=> [CH2]C=CCC(84) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CCC=C(85) + CCC(CC)OO(21) <=> C=CCCC(25) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: C=[C]CCC(86) + CCC(CC)OO(21) <=> C=CCCC(25) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: [CH]=CCCC(87) + CCC(CC)OO(21) <=> C=CCCC(25) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: C[CH]COO(45) + CCCCCOO(91) <=> CCCOO(59) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: CC[CH]OO(54) + CCCCCOO(91) <=> CCCOO(59) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: [CH2]CCOO(46) + CCCCCOO(91) <=> CCCOO(59) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]CC(CC)OO(32) <=> C[CH]COO(45) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]CC(CC)OO(32) <=> CC[CH]OO(54) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CCOO(46) + CCC(CC)OO(21) <=> CCCOO(59) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: CC[CH]CCOO(77) + CCCCCOO(91) <=> C[CH]CCCOO(78) + CCCCCOO(91) origin: H_Abstraction
rxn: CCC[CH]COO(76) + CCCCCOO(91) <=> C[CH]CCCOO(78) + CCCCCOO(91) origin: H_Abstraction
rxn: CCCC[CH]OO(98) + CCCCCOO(91) <=> C[CH]CCCOO(78) + CCCCCOO(91) origin: H_Abstraction
rxn: [CH2]CCCCOO(79) + CCCCCOO(91) <=> C[CH]CCCOO(78) + CCCCCOO(91) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(91) <=> CC[CH]CCOO(77) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(91) <=> CCC[CH]COO(76) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(91) <=> CCCC[CH]OO(98) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CCCCOO(79) + CCC(CC)OO(21) <=> [CH2]CC(CC)OO(32) + CCCCCOO(91) origin: H_Abstraction
rxn: CC=O(62) + C[CH]CCCOO(78) <=> C=C[O](121) + CCCCCOO(91) origin: H_Abstraction
rxn: CC=O(62) + C[CH]CCCOO(78) <=> C[C]=O(122) + CCCCCOO(91) origin: H_Abstraction
rxn: CC=O(62) + [CH2]CC(CC)OO(32) <=> C=C[O](121) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CC=O(62) + [CH2]CC(CC)OO(32) <=> C[C]=O(122) + CCC(CC)OO(21) origin: H_Abstraction
rxn: C[CH]C(28) + CCCCCOO(91) <=> CCC(37) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: CCC(37) + [CH2]CC(CC)OO(32) <=> C[CH]C(28) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCCOO(78) <=> C[CH]C=CC(180) + CCCCCOO(91) origin: H_Abstraction
rxn: [CH2]CC=CC(181) + CCCCCOO(91) <=> CC=CCC(16) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCCOO(78) <=> [CH2]C=CCC(84) + CCCCCOO(91) origin: H_Abstraction
rxn: CC=[C]CC(183) + CCCCCOO(91) <=> CC=CCC(16) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: C[C]=CCC(184) + CCCCCOO(91) <=> CC=CCC(16) + C[CH]CCCOO(78) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CC(CC)OO(32) <=> C[CH]C=CC(180) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC=CC(181) + CCC(CC)OO(21) <=> CC=CCC(16) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CC(CC)OO(32) <=> [CH2]C=CCC(84) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CC=[C]CC(183) + CCC(CC)OO(21) <=> CC=CCC(16) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: C[C]=CCC(184) + CCC(CC)OO(21) <=> CC=CCC(16) + [CH2]CC(CC)OO(32) origin: H_Abstraction

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](34) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](95) + CCCC(C)[O](65) origin: Peroxyl_Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.69 4.39 4.82 5.10 5.45 5.66 5.94 6.08
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=(3.866,'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

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 ✅

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