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ReactionMechanismGenerator
Critical Pressure Estimation Bug Fix
See https://github.com/ReactionMechanismGenerator/RMG-Py/issues/2569 - not sure if this is exactly what was intended, or if these need to be changed throughout the database.
This CI and others on this repo are blocked upstream by https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2608
From the look I took before writing that issue I think it should be able to be resolved by changing the contributions to negative as done here, although we should also do the nonring file.
However, I wasn't working on this in particular and a lot of care is usually put into getting things like this correct. Someone else should put eyes on the code, paper and thesis and check I didn't miss anything and that this is correct.
I have added the edits to the nonring file. As far as validating this, we will discuss this at RMG subgroup offline.
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): 00:00:01:06 Current: Execution time (DD:HH:MM:SS): 00:00:01:07 Reference: Memory used: 3046.38 MB Current: Memory used: 3027.37 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.
✅ 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): 00:00:02:12 Current: Execution time (DD:HH:MM:SS): 00:00:02:10 Reference: Memory used: 3177.81 MB Current: Memory used: 3160.08 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](103) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](128) 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): | 3.77 | 4.45 | 4.86 | 5.14 | 5.48 | 5.68 | 5.96 | 6.09 |
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=(3.756,'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
liquid_oxidation Failed Edge Comparison ❌
Original model has 202 species.
Test model has 202 species. ✅
Original model has 1613 reactions.
Test model has 1610 reactions. ❌
The original model has 4 reactions that the tested 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
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC=O(112) + CCCCCO(130) origin: Peroxyl_Termination
Non-identical kinetics! ❌
original:
rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](128) 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): | 3.77 | 4.45 | 4.86 | 5.14 | 5.48 | 5.68 | 5.96 | 6.09 |
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=(3.756,'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
Non-identical kinetics! ❌
original:
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
tested:
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
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | 7.79 | 7.46 | 7.21 | 7.00 | 6.67 | 6.41 | 5.94 | 5.60 |
| k(T): | 3.52 | 4.27 | 4.71 | 5.01 | 5.39 | 5.61 | 5.91 | 6.06 |
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: 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: 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
✅ 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): 00:00:01:22 Current: Execution time (DD:HH:MM:SS): 00:00:01:23 Reference: Memory used: 3157.29 MB Current: Memory used: 3153.85 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) |
|---|---|---|---|---|---|---|---|---|
| 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
✅ 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): 00:00:02:29 Current: Execution time (DD:HH:MM:SS): 00:00:02:26 Reference: Memory used: 3016.87 MB Current: Memory used: 3014.10 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. ✅
✅ 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: 3123.73 MB Current: Memory used: 3117.08 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
✅ 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): 00:00:00:34 Current: Execution time (DD:HH:MM:SS): 00:00:00:34 Reference: Memory used: 3212.94 MB Current: Memory used: 3217.92 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): 00:00:02:27 Current: Execution time (DD:HH:MM:SS): 00:00:02:28 Reference: Memory used: 3685.39 MB Current: Memory used: 3733.64 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. ✅
✅ 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): 00:00:05:58 Current: Execution time (DD:HH:MM:SS): 00:00:06:09 Reference: Memory used: 3631.80 MB Current: Memory used: 3657.62 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌
Original model has 37 species.
Test model has 37 species. ✅
Original model has 254 reactions.
Test model has 232 reactions. ❌
The original model has 2 species that the tested model does not have. ❌
spc: [CH2]CC(CC)OO(32)
spc: C[CH]CCCOO(87)
The tested model has 2 species that the original model does not have. ❌
spc: CCC1OC1C(160)
spc: CC(CC(C)OO)OO(171)
The original model has 45 reactions that the tested model does not have. ❌
rxn: CCO[O](34) <=> [OH](21) + CC=O(61) origin: intra_H_migration
rxn: CCCCCO[O](71) <=> C[CH]CCCOO(87) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(87) <=> oxygen(1) + CCCCCOO(90) origin: H_Abstraction
rxn: OO(20) + C[CH]CCCOO(87) <=> [O]O(13) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(87) <=> C=CCCC(25) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(87) <=> C=CCCC(25) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCCOO(87) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(90) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(90) <=> C[CH]CCCOO(87) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(87) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCCCOO(90) origin: H_Abstraction
rxn: C[CH]CCCOO(87) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(90) <=> C[CH]CCCOO(87) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(87) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(90) <=> CCC(38) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: CCCOO(58) + C[CH]CCCOO(87) <=> CCCO[O](35) + CCCCCOO(90) origin: H_Abstraction
rxn: [OH](21) + CCCCCOO(90) <=> O(40) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: C[CH]CCCOO(87) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCCCCOO(90) origin: H_Abstraction
rxn: CCC(CC)O[O](19) <=> [CH2]CC(CC)OO(32) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CC(CC)OO(32) <=> oxygen(1) + CCC(CC)OO(23) origin: H_Abstraction
rxn: OO(20) + [CH2]CC(CC)OO(32) <=> [O]O(13) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCCOO(58) + [CH2]CC(CC)OO(32) <=> CCCO[O](35) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCOO(72) + [CH2]CC(CC)OO(32) <=> CCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + pentane(2) <=> [CH2]CCCC(12) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CC(CC)OO(32) <=> C=CCCC(25) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> C=CCCC(25) + CCC(CC)OO(23) origin: Disproportionation
rxn: [OH](21) + CCC(CC)OO(23) <=> O(40) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC(38) + [CH2]CC(CC)OO(32) <=> [CH2]CC(5) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCC(CC)OO(23) 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(23) <=> C[CH]C(CC)OO(31) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]C(C)OO(52) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C[CH]CCC(11) + C[CH]CCCOO(87) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCCOO(87) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
The tested model has 23 reactions that the original model does not have. ❌
rxn: CC[CH]C(C)OO(50) <=> [OH](21) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
rxn: C[CH]C(CC)OO(31) <=> [OH](21) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
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) <=> 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: CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + 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: 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](35) + CC(CC(C)OO)OO(171) <=> CCCOO(59) + 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: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + CC(CC(C)OO)O[O](148) 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) + 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 199 species.
Test model has 206 species. ❌
Original model has 1372 reactions.
Test model has 1508 reactions. ❌
The original model has 10 species that the tested 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(184)
spc: CCC([O])CCO(185)
spc: CC(CCCOO)OO
spc: CCC(CCO[O])OO(189)
spc: CCC(OO)C(C)OO(192)
The tested model has 17 species that the original model does not have. ❌
spc: [CH]C(184)
spc: O-2(185)
spc: CCC1CO1(186)
spc: CC1OC1C(187)
spc: CC1[CH]O1(188)
spc: CC[C]1OC1C(189)
spc: CCC1[CH]O1(190)
spc: CCC1O[C]1C(191)
spc: [CH2]C1OC1C(192)
spc: C[CH]C1OC1C(193)
spc: [CH2]C1OC1CC(194)
spc: [CH2]CC1OC1C(195)
spc: CC(CCOO)OO(196)
spc: CC(C[CH]OO)OO(197)
spc: CCOO(198)
spc: C[CH]C(CC)OOO(200)
spc: CC[CH]C(C)OOO(201)
The original model has 86 reactions that the tested model does not have. ❌
rxn: CCO[O](34) <=> [OH](21) + CC=O(61) 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) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]C(C)CCOO(169) <=> C[CH]CCCOO(87) origin: 1,2_shiftC
rxn: C[CH]CCCOO(87) <=> [OH](21) + CC1CCCO1(170) origin: Cyclic_Ether_Formation
rxn: [H](8) + CC=CCCOO(171) <=> C[CH]CCCOO(87) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CCCCOO(172) <=> C[CH]CCCOO(87) origin: R_Addition_MultipleBond
rxn: [CH2]COO(62) + C=CC(26) <=> C[CH]CCCOO(87) origin: R_Addition_MultipleBond
rxn: CC[CH]CCOO(86) <=> C[CH]CCCOO(87) origin: intra_H_migration
rxn: [CH2]CCCCOO(88) <=> C[CH]CCCOO(87) origin: intra_H_migration
rxn: CCC[CH]COO(85) <=> C[CH]CCCOO(87) origin: intra_H_migration
rxn: CCCC[CH]OO(95) <=> C[CH]CCCOO(87) origin: intra_H_migration
rxn: C[CH]CCCOO(87) <=> CC(O)CCC[O](173) origin: intra_OH_migration
rxn: [CH2](3) + [CH2]CC(C)OO(69) <=> [CH2]CC(CC)OO(32) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + [CH2]CC(C)OO(69) <=> [CH2]CC(CC)OO(32) origin: 1,2_Insertion_carbene
rxn: [CH2]CC(CC)OO(32) <=> [OH](21) + CCC1CCO1(184) 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(45) <=> [CH2]CC(CC)OO(32) origin: R_Addition_MultipleBond
rxn: [CH2]CC(CC)OO(32) <=> CC[C](CC)OO(46) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(32) <=> CCC([O])CCO(185) origin: intra_OH_migration
rxn: oxygen(1) + C[CH]CCCOO(87) <=> [O]O(13) + CC=CCCOO(171) origin: Disproportionation
rxn: oxygen(1) + C[CH]CCCOO(87) <=> [O]O(13) + C=CCCCOO(172) origin: Disproportionation
rxn: oxygen(1) + C[CH]CCCOO(87) <=> 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(52) <=> OO(20) + CCC=C(C)OO(165) origin: Disproportionation
rxn: [O]O(13) + CC[CH]C(C)OO(52) <=> OO(20) + CC=CC(C)OO(145) origin: Disproportionation
rxn: [O]O(13) + CC[CH]C(C)OO(52) <=> CCC(OO)C(C)OO(192) origin: R_Recombination
rxn: CCC(CC)O[O](19) + C[CH]CCCOO(87) <=> CC=CCCOO(171) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCC(CC)O[O](19) + C[CH]CCCOO(87) <=> C=CCCCOO(172) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCC(CC)O[O](19) + [CH2]CC(CC)OO(32) <=> C=CC(CC)OO(155) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCCOO(87) + CCC(CC)OO(23) <=> CC[C](CC)OO(46) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCC(CC)OO(23) <=> CC[C](CC)OO(46) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCCC(C)O[O](33) + C[CH]CCCOO(87) <=> CC=CCCOO(171) + CCCC(C)OO(59) origin: Disproportionation
rxn: CCCC(C)O[O](33) + C[CH]CCCOO(87) <=> C=CCCCOO(172) + CCCC(C)OO(59) origin: Disproportionation
rxn: CCCC(C)O[O](33) + [CH2]CC(CC)OO(32) <=> C=CC(CC)OO(155) + CCCC(C)OO(59) origin: Disproportionation
rxn: C[CH]CCCOO(87) + CCCC(C)OO(59) <=> CCC[C](C)OO(67) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(53) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(55) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> CCC[C](C)OO(67) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(53) + CCC(CC)OO(23) <=> [CH2]CC(CC)OO(32) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(55) + CCC(CC)OO(23) <=> [CH2]CC(CC)OO(32) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C=CC[CH]C(76) + CCCCCOO(90) <=> C=CCCC(25) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: C=CCCC(25) + C[CH]CCCOO(87) <=> [CH2]C=CCC(78) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CCC=C(79) + CCCCCOO(90) <=> C=CCCC(25) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: C=[C]CCC(80) + CCCCCOO(90) <=> C=CCCC(25) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: [CH]=CCCC(81) + CCCCCOO(90) <=> C=CCCC(25) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: C=CCCC(25) + [CH2]CC(CC)OO(32) <=> C=CC[CH]C(76) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C=CCCC(25) + [CH2]CC(CC)OO(32) <=> [CH2]C=CCC(78) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCC=C(79) + CCC(CC)OO(23) <=> C=CCCC(25) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: C=[C]CCC(80) + CCC(CC)OO(23) <=> C=CCCC(25) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: [CH]=CCCC(81) + CCC(CC)OO(23) <=> C=CCCC(25) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: C[CH]COO(48) + CCCCCOO(90) <=> CCCOO(58) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: CC[CH]OO(45) + CCCCCOO(90) <=> CCCOO(58) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: [CH2]CCOO(49) + CCCCCOO(90) <=> CCCOO(58) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: CCCOO(58) + [CH2]CC(CC)OO(32) <=> C[CH]COO(48) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCCOO(58) + [CH2]CC(CC)OO(32) <=> CC[CH]OO(45) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCOO(49) + CCC(CC)OO(23) <=> CCCOO(58) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: CC[CH]CCOO(86) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCCCOO(90) origin: H_Abstraction
rxn: CCC[CH]COO(85) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCCCOO(90) origin: H_Abstraction
rxn: CCCC[CH]OO(95) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CCCCOO(88) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(90) <=> CC[CH]CCOO(86) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(90) <=> CCC[CH]COO(85) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(90) <=> CCCC[CH]OO(95) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCCCOO(88) + CCC(CC)OO(23) <=> [CH2]CC(CC)OO(32) + CCCCCOO(90) origin: H_Abstraction
rxn: CC=O(61) + C[CH]CCCOO(87) <=> C=C[O](120) + CCCCCOO(90) origin: H_Abstraction
rxn: CC=O(61) + C[CH]CCCOO(87) <=> C[C]=O(121) + CCCCCOO(90) origin: H_Abstraction
rxn: CC=O(61) + [CH2]CC(CC)OO(32) <=> C=C[O](120) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC=O(61) + [CH2]CC(CC)OO(32) <=> C[C]=O(121) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(28) + CCCCCOO(90) <=> CCC(38) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: CCC(38) + [CH2]CC(CC)OO(32) <=> C[CH]C(28) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCCOO(87) <=> C[CH]C=CC(178) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + CCCCCOO(90) <=> CC=CCC(16) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCCOO(87) <=> [CH2]C=CCC(78) + CCCCCOO(90) origin: H_Abstraction
rxn: CC=[C]CC(181) + CCCCCOO(90) <=> CC=CCC(16) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: C[C]=CCC(182) + CCCCCOO(90) <=> CC=CCC(16) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CC(CC)OO(32) <=> C[CH]C=CC(178) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + CCC(CC)OO(23) <=> CC=CCC(16) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CC(CC)OO(32) <=> [CH2]C=CCC(78) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC=[C]CC(181) + CCC(CC)OO(23) <=> CC=CCC(16) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: C[C]=CCC(182) + CCC(CC)OO(23) <=> CC=CCC(16) + [CH2]CC(CC)OO(32) origin: H_Abstraction
The tested model has 222 reactions that the original model does not have. ❌
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) + CC(CC(C)OO)OO(171) <=> [OH](21) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](34) <=> C[CH]OO(62) origin: intra_H_migration
rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(52) <=> CC=CC(C)OO(145) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(52) <=> C=CCC(C)OO(146) + pentane(2) origin: Disproportionation
rxn: C[CH]CC(C)OO(52) + CC(CC(C)OO)O[O](148) <=> CC=CC(C)OO(145) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CC(C)OO(52) + CC(CC(C)OO)O[O](148) <=> C=CCC(C)OO(146) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CCCC(C)OO[O](106) + CCCCCOO[O](112) <=> oxygen(1) + CCCC(C)O[O](33) + CCCCCO[O](70) origin: Peroxyl_Disproportionation
rxn: [CH]C(184) + CCC=O(128) <=> CCC1OC1C(160) origin: 1+2_Cycloaddition
rxn: O-2(185) + CC=CCC(16) <=> CCC1OC1C(160) origin: 1+2_Cycloaddition
rxn: [CH2](3) + CCC1CO1(186) <=> CCC1OC1C(160) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(187) <=> CCC1OC1C(160) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(187) <=> CCC1OC1C(160) origin: 1,2_Insertion_carbene
rxn: C[CH2](6) + CC1[CH]O1(188) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + CC[C]1OC1C(189) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [CH3](10) + CCC1[CH]O1(190) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + CCC1O[C]1C(191) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [CH3](10) + [CH2]C1OC1C(192) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + C[CH]C1OC1C(193) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + [CH2]C1OC1CC(194) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + [CH2]CC1OC1C(195) <=> CCC1OC1C(160) origin: R_Recombination
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(155) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)OO)OO(156) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [O]O(13) + CC[C]1OC1C(189) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: [O]O(13) + CCC1O[C]1C(191) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C1OC1C(193) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C1OC1CC(194) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC1OC1C(195) <=> oxygen(1) + CCC1OC1C(160) 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(155) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)OO)OO(156) <=> 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: C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
rxn: CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
rxn: OO(20) + CC[C]1OC1C(189) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: OO(20) + CCC1O[C]1C(191) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: OO(20) + C[CH]C1OC1C(193) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: OO(20) + [CH2]C1OC1CC(194) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: OO(20) + [CH2]CC1OC1C(195) <=> [O]O(13) + CCC1OC1C(160) 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(155) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: OO(20) + [CH2]C(CC(C)OO)OO(156) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]CCC(11) <=> CC[C]1OC1C(189) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]CCC(11) <=> CCC1O[C]1C(191) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(160) + 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(155) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(156) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(160) + CC[CH]CC(7) <=> CC[C]1OC1C(189) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(160) + CC[CH]CC(7) <=> CCC1O[C]1C(191) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(160) + 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(155) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(156) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(160) <=> CCC(38) + CC[C]1OC1C(189) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(160) <=> CCC(38) + CCC1O[C]1C(191) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(160) <=> CCC(38) + C[CH]C1OC1C(193) origin: H_Abstraction
rxn: CCC(38) + [CH2]C1OC1CC(194) <=> [CH2]CC(5) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCC(38) + [CH2]CC1OC1C(195) <=> [CH2]CC(5) + CCC1OC1C(160) 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(155) origin: H_Abstraction
rxn: CCC(38) + [CH2]C(CC(C)OO)OO(156) <=> [CH2]CC(5) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(189) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CCC1O[C]1C(191) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CCC(CC)OO(23) <=> CCC1OC1C(160) + 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(155) + 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(156) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CC(CC(C)OO)OO(171) 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: CC[C]1OC1C(189) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCC1O[C]1C(191) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CCCC(C)OO(58) <=> CCC1OC1C(160) + 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(155) + 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(156) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(59) + CC[C]1OC1C(189) <=> CCCO[O](35) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + CCC1O[C]1C(191) <=> CCCO[O](35) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + C[CH]C1OC1C(193) <=> CCCO[O](35) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]C1OC1CC(194) <=> CCCO[O](35) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]CC1OC1C(195) <=> CCCO[O](35) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + C[C](CC(C)OO)OO(198) <=> CCCO[O](35) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(59) + CC([CH]C(C)OO)OO(155) <=> CCCO[O](35) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]C(CC(C)OO)OO(156) <=> CCCO[O](35) + CC(CC(C)OO)OO(171) origin: H_Abstraction
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(160) + [CH2]CCCC(12) <=> CC[C]1OC1C(189) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(160) + [CH2]CCCC(12) <=> CCC1O[C]1C(191) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(160) + [CH2]CCCC(12) <=> C[CH]C1OC1C(193) + pentane(2) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(160) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(160) + [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(155) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(156) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(189) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: CCC1O[C]1C(191) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]C1OC1C(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]C1OC1CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]CC1OC1C(195) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[C]1OC1C(189) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: CCC1O[C]1C(191) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]C1OC1C(193) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]C1OC1CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]CC1OC1C(195) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) 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(155) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(156) <=> 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(155) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(156) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + CC[C]1OC1C(189) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + CCC1O[C]1C(191) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + C[CH]C1OC1C(193) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + [CH2]C1OC1CC(194) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + [CH2]CC1OC1C(195) origin: H_Abstraction
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(155) origin: H_Abstraction
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(156) origin: H_Abstraction
rxn: CC[C]1OC1C(189) + CCCCCOO(89) <=> CCC1OC1C(160) + CCCCCO[O](70) origin: H_Abstraction
rxn: CCC1O[C]1C(191) + CCCCCOO(89) <=> CCC1OC1C(160) + CCCCCO[O](70) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CCCCCOO(89) <=> CCC1OC1C(160) + CCCCCO[O](70) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CCCCCOO(89) <=> CCC1OC1C(160) + CCCCCO[O](70) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CCCCCOO(89) <=> CCC1OC1C(160) + 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(155) + CCCCCOO(89) <=> CCCCCO[O](70) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(156) + CCCCCOO(89) <=> CCCCCO[O](70) + CC(CC(C)OO)OO(171) origin: H_Abstraction
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](93) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCO[O](35) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCC[O](96) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
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: CCC1OC1C(160) + CCCC(C)[O](61) <=> CC[C]1OC1C(189) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> CCC1O[C]1C(191) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> C[CH]C1OC1C(193) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> [CH2]C1OC1CC(194) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> [CH2]CC1OC1C(195) + CCCC(C)O(107) 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(155) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(156) + CCCC(C)O(107) origin: H_Abstraction
rxn: C[CH]O(122) + CC[C]1OC1C(189) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]O(122) + CCC1O[C]1C(191) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]O(122) + C[CH]C1OC1C(193) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]C1OC1CC(194) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]CC1OC1C(195) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](91) + CC[C]1OC1C(189) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](91) + CCC1O[C]1C(191) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](91) + C[CH]C1OC1C(193) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](91) + [CH2]C1OC1CC(194) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](91) + [CH2]CC1OC1C(195) <=> CC=O(99) + CCC1OC1C(160) 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(155) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]C(CC(C)OO)OO(156) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](91) + CC(CC(C)OO)O[O](148) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](91) + C[C](CC(C)OO)OO(198) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](91) + CC([CH]C(C)OO)OO(155) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](91) + [CH2]C(CC(C)OO)OO(156) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CCC1OC1C(160) + C[CH]CC(C)OO(52) <=> CC[C]1OC1C(189) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]CC(C)OO(52) <=> CCC1O[C]1C(191) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CCCC(C)OO(58) <=> CCC1OC1C(160) + 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(155) + 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(156) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(189) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCC1O[C]1C(191) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + 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(155) + 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(156) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(160) + CC[CH]C(C)OO(50) <=> CC[C]1OC1C(189) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC1OC1C(160) + CC[CH]C(C)OO(50) <=> CCC1O[C]1C(191) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CCCC(C)OO(58) <=> CCC1OC1C(160) + 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(155) + 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(156) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]C(CC)OO(31) <=> CC[C]1OC1C(189) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]C(CC)OO(31) <=> CCC1O[C]1C(191) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + 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(155) + 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(156) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: CCC1O[C]1C(191) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]C1OC1C(193) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]C1OC1CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]CC1OC1C(195) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[C]1OC1C(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: CCC1O[C]1C(191) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]C1OC1C(193) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]C1OC1CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]CC1OC1C(195) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) 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(155) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(156) <=> 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(155) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(156) <=> 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: OOO(113) + CCCOO(59) <=> [O]O(13) + O(40) + CCCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition
Non-identical kinetics! ❌
original:
rxn: CCCO[O](35) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](91) + CCCC(C)[O](64) origin: Peroxyl_Disproportionation
tested:
rxn: CCCO[O](35) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](96) + 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
✅ 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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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): 00:00:01:06 Current: Execution time (DD:HH:MM:SS): 00:00:01:06 Reference: Memory used: 3046.38 MB Current: Memory used: 3044.10 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.
✅ 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): 00:00:02:12 Current: Execution time (DD:HH:MM:SS): 00:00:02:09 Reference: Memory used: 3177.81 MB Current: Memory used: 3180.62 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](103) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127) 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): | 3.77 | 4.45 | 4.86 | 5.14 | 5.48 | 5.68 | 5.96 | 6.09 |
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=(3.756,'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
liquid_oxidation Failed Edge Comparison ❌
Original model has 202 species.
Test model has 202 species. ✅
Original model has 1613 reactions.
Test model has 1610 reactions. ❌
The original model has 4 reactions that the tested 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
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC=O(106) + CCCCCO(130) origin: Peroxyl_Termination
Non-identical kinetics! ❌
original:
rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127) 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): | 3.77 | 4.45 | 4.86 | 5.14 | 5.48 | 5.68 | 5.96 | 6.09 |
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=(3.756,'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
✅ 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): 00:00:01:22 Current: Execution time (DD:HH:MM:SS): 00:00:01:24 Reference: Memory used: 3157.29 MB Current: Memory used: 3170.25 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) |
|---|---|---|---|---|---|---|---|---|
| 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
✅ 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): 00:00:02:29 Current: Execution time (DD:HH:MM:SS): 00:00:02:29 Reference: Memory used: 3016.87 MB Current: Memory used: 3040.17 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. ✅
✅ 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: 3123.73 MB Current: Memory used: 3143.18 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
✅ 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): 00:00:00:34 Current: Execution time (DD:HH:MM:SS): 00:00:00:34 Reference: Memory used: 3212.94 MB Current: Memory used: 3231.66 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): 00:00:02:27 Current: Execution time (DD:HH:MM:SS): 00:00:02:29 Reference: Memory used: 3685.39 MB Current: Memory used: 3689.99 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. ✅
✅ 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): 00:00:05:58 Current: Execution time (DD:HH:MM:SS): 00:00:06:11 Reference: Memory used: 3631.80 MB Current: Memory used: 3639.60 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌
Original model has 37 species.
Test model has 37 species. ✅
Original model has 254 reactions.
Test model has 232 reactions. ❌
The original model has 2 species that the tested model does not have. ❌
spc: [CH2]CC(CC)OO(32)
spc: C[CH]CCCOO(87)
The tested model has 2 species that the original model does not have. ❌
spc: CCC1OC1C(160)
spc: CC(CC(C)OO)OO(171)
The original model has 45 reactions that the tested model does not have. ❌
rxn: CCO[O](34) <=> [OH](21) + CC=O(61) origin: intra_H_migration
rxn: CCCCCO[O](71) <=> C[CH]CCCOO(87) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(87) <=> oxygen(1) + CCCCCOO(90) origin: H_Abstraction
rxn: OO(20) + C[CH]CCCOO(87) <=> [O]O(13) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(87) <=> C=CCCC(25) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(87) <=> C=CCCC(25) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCCOO(87) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(90) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(90) <=> C[CH]CCCOO(87) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(87) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCCCOO(90) origin: H_Abstraction
rxn: C[CH]CCCOO(87) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(90) <=> C[CH]CCCOO(87) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(87) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(90) <=> CCC(38) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: CCCOO(58) + C[CH]CCCOO(87) <=> CCCO[O](35) + CCCCCOO(90) origin: H_Abstraction
rxn: [OH](21) + CCCCCOO(90) <=> O(40) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: C[CH]CCCOO(87) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCCCCOO(90) origin: H_Abstraction
rxn: CCC(CC)O[O](19) <=> [CH2]CC(CC)OO(32) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CC(CC)OO(32) <=> oxygen(1) + CCC(CC)OO(23) origin: H_Abstraction
rxn: OO(20) + [CH2]CC(CC)OO(32) <=> [O]O(13) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCCOO(58) + [CH2]CC(CC)OO(32) <=> CCCO[O](35) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCOO(72) + [CH2]CC(CC)OO(32) <=> CCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + pentane(2) <=> [CH2]CCCC(12) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CC(CC)OO(32) <=> C=CCCC(25) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> C=CCCC(25) + CCC(CC)OO(23) origin: Disproportionation
rxn: [OH](21) + CCC(CC)OO(23) <=> O(40) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC(38) + [CH2]CC(CC)OO(32) <=> [CH2]CC(5) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCC(CC)OO(23) 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(23) <=> C[CH]C(CC)OO(31) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]C(C)OO(52) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C[CH]CCC(11) + C[CH]CCCOO(87) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCCOO(87) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
The tested model has 23 reactions that the original 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(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](69) + 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: C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]C(C)OO(50) <=> [OH](21) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
rxn: C[CH]C(CC)OO(29) <=> [OH](21) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
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) + 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 199 species.
Test model has 206 species. ❌
Original model has 1372 reactions.
Test model has 1508 reactions. ❌
The original model has 10 species that the tested 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(184)
spc: CCC([O])CCO(185)
spc: CC(CCCOO)OO
spc: CCC(CCO[O])OO(189)
spc: CCC(OO)C(C)OO(192)
The tested model has 17 species that the original model does not have. ❌
spc: CC(CCOO)OO(174)
spc: CC(C[CH]OO)OO(175)
spc: CCOO(176)
spc: [CH]C(187)
spc: O-2(188)
spc: CCC1CO1(189)
spc: CC1OC1C(190)
spc: CC1[CH]O1(191)
spc: CC[C]1OC1C(192)
spc: CCC1[CH]O1(193)
spc: CCC1O[C]1C(194)
spc: [CH2]C1OC1C(195)
spc: C[CH]C1OC1C(196)
spc: [CH2]C1OC1CC(197)
spc: [CH2]CC1OC1C(198)
spc: C[CH]C(CC)OOO(200)
spc: CC[CH]C(C)OOO(201)
The original model has 86 reactions that the tested model does not have. ❌
rxn: CCO[O](34) <=> [OH](21) + CC=O(61) 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) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]C(C)CCOO(169) <=> C[CH]CCCOO(87) origin: 1,2_shiftC
rxn: C[CH]CCCOO(87) <=> [OH](21) + CC1CCCO1(170) origin: Cyclic_Ether_Formation
rxn: [H](8) + CC=CCCOO(171) <=> C[CH]CCCOO(87) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CCCCOO(172) <=> C[CH]CCCOO(87) origin: R_Addition_MultipleBond
rxn: [CH2]COO(62) + C=CC(26) <=> C[CH]CCCOO(87) origin: R_Addition_MultipleBond
rxn: CC[CH]CCOO(86) <=> C[CH]CCCOO(87) origin: intra_H_migration
rxn: [CH2]CCCCOO(88) <=> C[CH]CCCOO(87) origin: intra_H_migration
rxn: CCC[CH]COO(85) <=> C[CH]CCCOO(87) origin: intra_H_migration
rxn: CCCC[CH]OO(95) <=> C[CH]CCCOO(87) origin: intra_H_migration
rxn: C[CH]CCCOO(87) <=> CC(O)CCC[O](173) origin: intra_OH_migration
rxn: [CH2](3) + [CH2]CC(C)OO(69) <=> [CH2]CC(CC)OO(32) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + [CH2]CC(C)OO(69) <=> [CH2]CC(CC)OO(32) origin: 1,2_Insertion_carbene
rxn: [CH2]CC(CC)OO(32) <=> [OH](21) + CCC1CCO1(184) 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(45) <=> [CH2]CC(CC)OO(32) origin: R_Addition_MultipleBond
rxn: [CH2]CC(CC)OO(32) <=> CC[C](CC)OO(46) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(32) <=> CCC([O])CCO(185) origin: intra_OH_migration
rxn: oxygen(1) + C[CH]CCCOO(87) <=> [O]O(13) + CC=CCCOO(171) origin: Disproportionation
rxn: oxygen(1) + C[CH]CCCOO(87) <=> [O]O(13) + C=CCCCOO(172) origin: Disproportionation
rxn: oxygen(1) + C[CH]CCCOO(87) <=> 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(52) <=> OO(20) + CCC=C(C)OO(165) origin: Disproportionation
rxn: [O]O(13) + CC[CH]C(C)OO(52) <=> OO(20) + CC=CC(C)OO(145) origin: Disproportionation
rxn: [O]O(13) + CC[CH]C(C)OO(52) <=> CCC(OO)C(C)OO(192) origin: R_Recombination
rxn: CCC(CC)O[O](19) + C[CH]CCCOO(87) <=> CC=CCCOO(171) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCC(CC)O[O](19) + C[CH]CCCOO(87) <=> C=CCCCOO(172) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCC(CC)O[O](19) + [CH2]CC(CC)OO(32) <=> C=CC(CC)OO(155) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCCOO(87) + CCC(CC)OO(23) <=> CC[C](CC)OO(46) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCC(CC)OO(23) <=> CC[C](CC)OO(46) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCCC(C)O[O](33) + C[CH]CCCOO(87) <=> CC=CCCOO(171) + CCCC(C)OO(59) origin: Disproportionation
rxn: CCCC(C)O[O](33) + C[CH]CCCOO(87) <=> C=CCCCOO(172) + CCCC(C)OO(59) origin: Disproportionation
rxn: CCCC(C)O[O](33) + [CH2]CC(CC)OO(32) <=> C=CC(CC)OO(155) + CCCC(C)OO(59) origin: Disproportionation
rxn: C[CH]CCCOO(87) + CCCC(C)OO(59) <=> CCC[C](C)OO(67) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(53) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(55) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> CCC[C](C)OO(67) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(53) + CCC(CC)OO(23) <=> [CH2]CC(CC)OO(32) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(55) + CCC(CC)OO(23) <=> [CH2]CC(CC)OO(32) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C=CC[CH]C(76) + CCCCCOO(90) <=> C=CCCC(25) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: C=CCCC(25) + C[CH]CCCOO(87) <=> [CH2]C=CCC(78) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CCC=C(79) + CCCCCOO(90) <=> C=CCCC(25) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: C=[C]CCC(80) + CCCCCOO(90) <=> C=CCCC(25) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: [CH]=CCCC(81) + CCCCCOO(90) <=> C=CCCC(25) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: C=CCCC(25) + [CH2]CC(CC)OO(32) <=> C=CC[CH]C(76) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C=CCCC(25) + [CH2]CC(CC)OO(32) <=> [CH2]C=CCC(78) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCC=C(79) + CCC(CC)OO(23) <=> C=CCCC(25) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: C=[C]CCC(80) + CCC(CC)OO(23) <=> C=CCCC(25) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: [CH]=CCCC(81) + CCC(CC)OO(23) <=> C=CCCC(25) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: C[CH]COO(48) + CCCCCOO(90) <=> CCCOO(58) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: CC[CH]OO(45) + CCCCCOO(90) <=> CCCOO(58) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: [CH2]CCOO(49) + CCCCCOO(90) <=> CCCOO(58) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: CCCOO(58) + [CH2]CC(CC)OO(32) <=> C[CH]COO(48) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCCOO(58) + [CH2]CC(CC)OO(32) <=> CC[CH]OO(45) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCOO(49) + CCC(CC)OO(23) <=> CCCOO(58) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: CC[CH]CCOO(86) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCCCOO(90) origin: H_Abstraction
rxn: CCC[CH]COO(85) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCCCOO(90) origin: H_Abstraction
rxn: CCCC[CH]OO(95) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CCCCOO(88) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(90) <=> CC[CH]CCOO(86) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(90) <=> CCC[CH]COO(85) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(90) <=> CCCC[CH]OO(95) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCCCOO(88) + CCC(CC)OO(23) <=> [CH2]CC(CC)OO(32) + CCCCCOO(90) origin: H_Abstraction
rxn: CC=O(61) + C[CH]CCCOO(87) <=> C=C[O](120) + CCCCCOO(90) origin: H_Abstraction
rxn: CC=O(61) + C[CH]CCCOO(87) <=> C[C]=O(121) + CCCCCOO(90) origin: H_Abstraction
rxn: CC=O(61) + [CH2]CC(CC)OO(32) <=> C=C[O](120) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC=O(61) + [CH2]CC(CC)OO(32) <=> C[C]=O(121) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(28) + CCCCCOO(90) <=> CCC(38) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: CCC(38) + [CH2]CC(CC)OO(32) <=> C[CH]C(28) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCCOO(87) <=> C[CH]C=CC(178) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + CCCCCOO(90) <=> CC=CCC(16) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCCOO(87) <=> [CH2]C=CCC(78) + CCCCCOO(90) origin: H_Abstraction
rxn: CC=[C]CC(181) + CCCCCOO(90) <=> CC=CCC(16) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: C[C]=CCC(182) + CCCCCOO(90) <=> CC=CCC(16) + C[CH]CCCOO(87) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CC(CC)OO(32) <=> C[CH]C=CC(178) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + CCC(CC)OO(23) <=> CC=CCC(16) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CC(CC)OO(32) <=> [CH2]C=CCC(78) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC=[C]CC(181) + CCC(CC)OO(23) <=> CC=CCC(16) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: C[C]=CCC(182) + CCC(CC)OO(23) <=> CC=CCC(16) + [CH2]CC(CC)OO(32) origin: H_Abstraction
The tested model has 222 reactions that the original model does not have. ❌
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) + CC(CC(C)OO)OO(171) <=> [OH](21) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](35) <=> C[CH]OO(62) origin: intra_H_migration
rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(52) <=> CC=CC(C)OO(139) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(52) <=> C=CCC(C)OO(140) + pentane(2) origin: Disproportionation
rxn: C[CH]CC(C)OO(52) + 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(52) + 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](106) + CCCCCOO[O](112) <=> oxygen(1) + CCCC(C)O[O](33) + CCCCCO[O](69) 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(62) + [CH2]C(C)OO(65) <=> 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(155) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)OO)OO(156) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [CH]C(187) + CCC=O(127) <=> CCC1OC1C(160) origin: 1+2_Cycloaddition
rxn: O-2(188) + CC=CCC(16) <=> CCC1OC1C(160) origin: 1+2_Cycloaddition
rxn: [CH2](3) + CCC1CO1(189) <=> CCC1OC1C(160) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(190) <=> CCC1OC1C(160) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(190) <=> CCC1OC1C(160) origin: 1,2_Insertion_carbene
rxn: C[CH2](6) + CC1[CH]O1(191) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + CC[C]1OC1C(192) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [CH3](10) + CCC1[CH]O1(193) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + CCC1O[C]1C(194) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [CH3](10) + [CH2]C1OC1C(195) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + C[CH]C1OC1C(196) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + [CH2]C1OC1CC(197) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + [CH2]CC1OC1C(198) <=> CCC1OC1C(160) 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(155) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)OO)OO(156) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [O]O(13) + CC[C]1OC1C(192) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: [O]O(13) + CCC1O[C]1C(194) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C1OC1C(196) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C1OC1CC(197) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC1OC1C(198) <=> oxygen(1) + CCC1OC1C(160) 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(155) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: OO(20) + [CH2]C(CC(C)OO)OO(156) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
rxn: CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
rxn: OO(20) + CC[C]1OC1C(192) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: OO(20) + CCC1O[C]1C(194) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: OO(20) + C[CH]C1OC1C(196) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: OO(20) + [CH2]C1OC1CC(197) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: OO(20) + [CH2]CC1OC1C(198) <=> [O]O(13) + CCC1OC1C(160) 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(155) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(156) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]CCC(11) <=> CC[C]1OC1C(192) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]CCC(11) <=> CCC1O[C]1C(194) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11) 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(155) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(156) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(160) + CC[CH]CC(7) <=> CC[C]1OC1C(192) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(160) + CC[CH]CC(7) <=> CCC1O[C]1C(194) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7) 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(155) + 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(156) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(192) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CCC1O[C]1C(194) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(38) + C[C](CC(C)OO)OO(176) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(38) + CC([CH]C(C)OO)OO(155) origin: H_Abstraction
rxn: CCC(38) + [CH2]C(CC(C)OO)OO(156) <=> [CH2]CC(5) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(160) <=> CCC(38) + CC[C]1OC1C(192) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(160) <=> CCC(38) + CCC1O[C]1C(194) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(160) <=> CCC(38) + C[CH]C1OC1C(196) origin: H_Abstraction
rxn: CCC(38) + [CH2]C1OC1CC(197) <=> [CH2]CC(5) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCC(38) + [CH2]CC1OC1C(198) <=> [CH2]CC(5) + CCC1OC1C(160) 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: C[C](CC(C)OO)OO(176) + 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(155) + 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(156) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(192) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCC1O[C]1C(194) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCCOO(59) + C[C](CC(C)OO)OO(176) <=> CCCO[O](36) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(59) + CC([CH]C(C)OO)OO(155) <=> CCCO[O](36) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]C(CC(C)OO)OO(156) <=> CCCO[O](36) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(59) + CC[C]1OC1C(192) <=> CCCO[O](36) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + CCC1O[C]1C(194) <=> CCCO[O](36) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + C[CH]C1OC1C(196) <=> CCCO[O](36) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]C1OC1CC(197) <=> CCCO[O](36) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]CC1OC1C(198) <=> CCCO[O](36) + CCC1OC1C(160) origin: H_Abstraction
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: [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(155) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(156) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(160) + [CH2]CCCC(12) <=> CC[C]1OC1C(192) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(160) + [CH2]CCCC(12) <=> CCC1O[C]1C(194) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(160) + [CH2]CCCC(12) <=> C[CH]C1OC1C(196) + pentane(2) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + pentane(2) <=> CCC1OC1C(160) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + pentane(2) <=> CCC1OC1C(160) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(176) + CCCCCOO(89) <=> CCCCCO[O](69) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(155) + CCCCCOO(89) <=> CCCCCO[O](69) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(156) + CCCCCOO(89) <=> CCCCCO[O](69) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(192) + CCCCCOO(89) <=> CCC1OC1C(160) + CCCCCO[O](69) origin: H_Abstraction
rxn: CCC1O[C]1C(194) + CCCCCOO(89) <=> CCC1OC1C(160) + CCCCCO[O](69) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCCCCOO(89) <=> CCC1OC1C(160) + CCCCCO[O](69) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCCCCOO(89) <=> CCC1OC1C(160) + CCCCCO[O](69) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCCCCOO(89) <=> CCC1OC1C(160) + CCCCCO[O](69) 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(155) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(156) <=> 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(155) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(156) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[C]1OC1C(192) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: CCC1O[C]1C(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]C1OC1C(196) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]C1OC1CC(197) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]CC1OC1C(198) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[C]1OC1C(192) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: CCC1O[C]1C(194) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]C1OC1C(196) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]C1OC1CC(197) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]CC1OC1C(198) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
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(155) origin: H_Abstraction
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(156) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + CC[C]1OC1C(192) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + CCC1O[C]1C(194) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + C[CH]C1OC1C(196) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + [CH2]C1OC1CC(197) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + [CH2]CC1OC1C(198) origin: H_Abstraction
rxn: CCCCCOO(89) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](69) + 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: 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: 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(176) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(155) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(156) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> CC[C]1OC1C(192) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> CCC1O[C]1C(194) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> C[CH]C1OC1C(196) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> [CH2]C1OC1CC(197) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> [CH2]CC1OC1C(198) + CCCC(C)O(107) 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(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(176) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(122) + CC([CH]C(C)OO)OO(155) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]C(CC(C)OO)OO(156) <=> 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(176) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](96) + CC([CH]C(C)OO)OO(155) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](96) + [CH2]C(CC(C)OO)OO(156) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(122) + CC[C]1OC1C(192) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]O(122) + CCC1O[C]1C(194) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]O(122) + C[CH]C1OC1C(196) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]C1OC1CC(197) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]CC1OC1C(198) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](96) + CC[C]1OC1C(192) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](96) + CCC1O[C]1C(194) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](96) + C[CH]C1OC1C(196) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](96) + [CH2]C1OC1CC(197) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](96) + [CH2]CC1OC1C(198) <=> CC=O(99) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(155) + 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(156) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]CC(C)OO(52) <=> CC[C]1OC1C(192) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]CC(C)OO(52) <=> CCC1O[C]1C(194) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(52) 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(155) + 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(156) + 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(192) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCC1O[C]1C(194) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(155) + 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(156) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(160) + CC[CH]C(C)OO(50) <=> CC[C]1OC1C(192) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC1OC1C(160) + CC[CH]C(C)OO(50) <=> CCC1O[C]1C(194) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + 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(155) + 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(156) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]C(CC)OO(29) <=> CC[C]1OC1C(192) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]C(CC)OO(29) <=> CCC1O[C]1C(194) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(29) 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(155) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + CC([CH]C(C)OO)OO(155) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(156) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(156) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[C]1OC1C(192) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: CCC1O[C]1C(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]C1OC1C(196) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]C1OC1CC(197) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]CC1OC1C(198) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[C]1OC1C(192) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: CCC1O[C]1C(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]C1OC1C(196) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]C1OC1CC(197) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]CC1OC1C(198) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
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
Non-identical kinetics! ❌
original:
rxn: CCCO[O](35) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](91) + CCCC(C)[O](64) 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
✅ 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 ✅
beep boop this comment was written by a bot :robot:
I tested this against an implementation of the Joback methods found in JRgui. Here's what I found for Pc (in bar):
| SMILES | Current RMG | This PR | JRgui |
|---|---|---|---|
CCCCCC |
36.7 | 36.7 | 34.7 |
c1ccccc1 |
40.06 | 47.69 | 47.69 |
C=CC=C |
52.36 | 43.4 | 43.4 |
NCOC(Cl)C(=O)OC(F) |
33.92 | 37.59 | 37.59 |
It looks like this PR fixes the Pc issue but we missed one of the groups (line 54 of the non-ring data file).
we missed one of the groups (line 54 of the non-ring data file).
Good job catching that! It's too easy when reviewing to forget about what isn't shown in the diff (i.e. the lines that didn't change).
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): 00:00:01:05 Current: Execution time (DD:HH:MM:SS): 00:00:01:04 Reference: Memory used: 2995.41 MB Current: Memory used: 3003.29 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.
✅ 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): 00:00:02:10 Current: Execution time (DD:HH:MM:SS): 00:00:02:11 Reference: Memory used: 3119.57 MB Current: Memory used: 3108.01 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](64) + CCCCC[O](127) 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(114) + 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](64) + CCCCC[O](127) 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
✅ 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): 00:00:01:23 Current: Execution time (DD:HH:MM:SS): 00:00:01:22 Reference: Memory used: 3105.94 MB Current: Memory used: 3124.86 MB
nitrogen Passed Core Comparison ✅
Original model has 41 species. Test model has 41 species. ✅ Original model has 359 reactions. Test model has 359 reactions. ✅
nitrogen Failed Edge Comparison ❌
Original model has 132 species. Test model has 132 species. ✅ Original model has 995 reactions. Test model has 995 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
✅ 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): 00:00:02:20 Current: Execution time (DD:HH:MM:SS): 00:00:02:21 Reference: Memory used: 2972.65 MB Current: Memory used: 2993.48 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. ✅
✅ 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): 00:00:00:55 Reference: Memory used: 3093.82 MB Current: Memory used: 3081.60 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
✅ 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): 00:00:00:35 Current: Execution time (DD:HH:MM:SS): 00:00:00:35 Reference: Memory used: 3189.53 MB Current: Memory used: 3156.06 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): 00:00:02:28 Current: Execution time (DD:HH:MM:SS): 00:00:02:29 Reference: Memory used: 3644.25 MB Current: Memory used: 3660.39 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. ✅
✅ 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): 00:00:06:10 Current: Execution time (DD:HH:MM:SS): 00:00:06:14 Reference: Memory used: 3598.23 MB Current: Memory used: 3572.81 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 232 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](34) <=> [OH](22) + CC=O(62) origin: intra_H_migration
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 2 reactions that the tested model does not have. ❌
rxn: CCO[O](34) <=> [OH](22) + CC=O(62) origin: intra_H_migration
rxn: CCCO[O](36) <=> [OH](22) + CCC=O(44) origin: intra_H_migration
The tested model has 2 reactions that the original model does not have. ❌
rxn: CCCO[O](36) <=> CC[CH]OO(51) origin: intra_H_migration
rxn: CCO[O](35) <=> C[CH]OO(62) origin: intra_H_migration
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](96) + 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
✅ 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 ✅
beep boop this comment was written by a bot :robot:
I can confirm from reading the papers:
- Joback thesis: https://dspace.mit.edu/handle/1721.1/15374
- Joback paper: https://www.tandfonline.com/doi/abs/10.1080/00986448708960487
...that:
- We are using the Joback thesis code for P_c prediction (from
rmgpy/data/transport.pyline 512:Pc = 1 / (0.113 + 0.0032 * num_atoms + group_data.Pc) ** 2with a positive sign for group contributions. But in the Joback paper the equation has a negative sign and the group contribution values are flipped as well. Hence, to be consistent we should be using the Joback thesis values. - RMG database previously uses the Joback paper values, for example Pc=-0.0012 is from the paper for -CH3, whereas Pc=+0.0012 is from the thesis. This PR properly corrects the data, for example we change it so Pc=+0.0012.
- The spot tests above are good indications we've fixed the problem.
I'm surprised our unit tests didn't catch this problem... maybe we need to update transportTest.py to have more comprehensive coverage.
Based on the discussion above I approve. But I like the idea of better unit tests. Separate issue or add here?
I'm tempted to say "leave it for later"
Need to rebase this onto main after merging https://github.com/ReactionMechanismGenerator/RMG-database/pull/648, which contains a small bug fix in the CI that will allow it to run here.
Regression Testing Results
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: 2765.54 MB Current: Memory used: 2765.64 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.
✅ 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): 00:00:02:08 Current: Execution time (DD:HH:MM:SS): 00:00:02:09 Reference: Memory used: 2911.88 MB Current: Memory used: 2911.97 MB
liquid_oxidation Passed Core Comparison ✅
Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 216 reactions. ✅
liquid_oxidation Failed Edge Comparison ❌
Original model has 202 species. Test model has 202 species. ✅ Original model has 1610 reactions. Test model has 1610 reactions. ✅
Non-identical kinetics! ❌
original:
rxn: CCCCCO[O](104) + CC(CC(C)OO)O[O](103) <=> oxygen(1) + CCCCC[O](127) + CC([O])CC(C)OO(129) origin: Peroxyl_Disproportionation
tested:
rxn: CCCCCO[O](103) + CC(CC(C)OO)O[O](104) <=> oxygen(1) + CCCCC[O](128) + CC([O])CC(C)OO(127) origin: Peroxyl_Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | 7.79 | 7.46 | 7.21 | 7.00 | 6.67 | 6.41 | 5.94 | 5.60 |
| k(T): | 3.52 | 4.27 | 4.71 | 5.01 | 5.39 | 5.61 | 5.91 | 6.06 |
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: 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: 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
✅ 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): 00:00:01:23 Current: Execution time (DD:HH:MM:SS): 00:00:01:23 Reference: Memory used: 2903.45 MB Current: Memory used: 2904.81 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
✅ 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): 00:00:02:21 Current: Execution time (DD:HH:MM:SS): 00:00:02:20 Reference: Memory used: 2771.24 MB Current: Memory used: 2788.93 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. ✅
✅ 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: 2872.34 MB Current: Memory used: 2878.03 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
✅ 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): 00:00:00:35 Current: Execution time (DD:HH:MM:SS): 00:00:00:35 Reference: Memory used: 2953.67 MB Current: Memory used: 2994.53 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): 00:00:02:23 Current: Execution time (DD:HH:MM:SS): 00:00:02:24 Reference: Memory used: 3450.99 MB Current: Memory used: 3451.21 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. ✅
✅ 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): 00:00:05:54 Current: Execution time (DD:HH:MM:SS): 00:00:06:01 Reference: Memory used: 3368.83 MB Current: Memory used: 3376.53 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 Passed Edge Comparison ✅
Original model has 206 species. Test model has 206 species. ✅ Original model has 1508 reactions. Test model has 1508 reactions. ✅
✅ 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 ✅
beep boop this comment was written by a bot :robot:
I'm down to merge this in but leave an Issue to keep a note that we should update tests for Pc (and maybe other critical properties that we calculate) so they're checked against some values in the Joback paper and with the JRgui package.
@jonwzheng could you open that issue on either RMG-database or RMG-Py (which ever you think is more appropriate)? Then feel free to merge this ( I don't want to merge my own, haha)