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ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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[Docs] Update outdated docs, wiki, and contributor guidelines #2703

Open jonwzheng opened 3 months ago

jonwzheng commented 3 months ago

Motivation or Problem

This PR will serve as a hub to fix the various issues with currently outdated wiki/docs outlined in #2686.

The current plan is to engage in these steps:

Progress on updating the Wiki:

Page Decision Status
Home Remove :heavy_check_mark:
Adding regression tests Move to CONTRIBUTE.md :heavy_check_mark:
Cantherm Remove :heavy_check_mark:
Code Organization (and various sub-pages) Remove :heavy_check_mark:
Creating Anaconda binary packages Remove, out of date :heavy_check_mark:
Creating Anaconda Binary Packages for Windows Remove (fixed/not relevant) :heavy_check_mark:
database structure Remove :heavy_check_mark:
Git commit style guide Greatly shorten and move to CONTRIBUTE.md :heavy_check_mark:
How to Package a New RMG Release Discuss offline (we also have Docker images)
Kinetics estimation Consolidate with RMG-Py main documentation :heavy_check_mark:
Logging and Output Consolidate with RMG-Py main documentation :heavy_check_mark:
Multiprocessing Already in RMG-Py main documentation :heavy_check_mark:
Next Generation RMG Ideas Convert to RMG Project or Issue :heavy_check_mark:
Nodal Distances Move to Issues
Pressure dependence Consolidate with RMG-Py main documentation :heavy_check_mark:
Programming style guide Shorten and move to CONTRIBUTE.md :heavy_check_mark:
Reaction Objects and Methods Remove and consolidate with docstrings (update: this is mostly outdated and already in docstrings) :heavy_check_mark:
Representing Chemical Structures Consolidate with RMG-Py main documentation and docstrings :heavy_check_mark:
RMG Contributor guidelines Revise and move to CONTRIBUTE.md :heavy_check_mark:
RMG Mechanism Generation Algorithm Consolidate with RMG-Py main documentation :heavy_check_mark:
RMG Models & Mechanism Generation Consolidate with RMG-Py main documentation :heavy_check_mark:
Setting up RMG website Move to RMG-website repo :heavy_check_mark:
Simultaneous Update of RMG Py and RMG database Consolidate
Thermo estimation Consolidate with RMG-Py main documentation :heavy_check_mark:
Transitioning from RMG 2.0 to 3.0 Remove :heavy_check_mark:
Troubleshooting Guide Remove :heavy_check_mark:
Updating documentation Greatly shorten and move to CONTRIBUTE.md :heavy_check_mark:
Using and Creating Anaconda Environments Link to official anaconda guide somewhere :heavy_check_mark:
github-actions[bot] commented 3 months ago

Regression Testing Results

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

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:06 Current: Execution time (DD:HH:MM:SS): 00:00:01:10 Reference: Memory used: 2770.46 MB Current: Memory used: 2783.74 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) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 164.90| 80.93| 22.21| 28.97| 35.25| 40.69| 48.70| 53.97| 64.36| | 129.39| 79.85| 22.98| 30.09| 36.61| 42.21| 50.22| 55.39| 65.95| 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) 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) 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): | -3.00| -0.74| 0.70| 1.71| 3.07| 3.97| 5.33| 6.15| |k(T): | 4.24| 4.69| 5.05| 5.33| 5.79| 6.14| 6.78| 7.23| 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: `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: 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 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): | -7.44| -4.08| -2.05| -0.69| 1.02| 2.06| 3.46| 4.18| |k(T): | 5.77| 5.83| 5.88| 5.92| 5.97| 6.02| 6.10| 6.16| 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: `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: 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 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): | -7.17| -3.66| -1.56| -0.16| 1.60| 2.65| 4.05| 4.75| |k(T): | 4.06| 4.76| 5.18| 5.46| 5.81| 6.02| 6.30| 6.44| 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""")` 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""")` 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): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| 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: `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: 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. 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): | -31.23| -21.91| -16.23| -12.40| -7.51| -4.50| -0.31| 1.91| |k(T): | -5.30| -2.46| -0.68| 0.57| 2.21| 3.28| 4.87| 5.80| 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: `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: 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. 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): | -27.24| -18.91| -13.84| -10.40| -6.02| -3.30| 0.48| 2.51| |k(T): | -1.38| 0.48| 1.67| 2.52| 3.68| 4.45| 5.66| 6.39| 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: `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: 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 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): | -11.95| -7.61| -5.01| -3.27| -1.10| 0.20| 1.93| 2.80| |k(T): | -0.49| 0.99| 1.87| 2.46| 3.19| 3.64| 4.23| 4.52| 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""")` 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""")` 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): | -12.28| -7.86| -5.21| -3.44| -1.23| 0.10| 1.87| 2.75| |k(T): | -0.66| 0.85| 1.76| 2.37| 3.13| 3.58| 4.19| 4.49| 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""")` 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""")` 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): | -30.44| -21.32| -15.76| -12.01| -7.22| -4.26| -0.16| 2.03| |k(T): | -4.51| -1.87| -0.20| 0.96| 2.51| 3.52| 5.03| 5.92| 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: `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: 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. 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): | -32.11| -22.57| -16.76| -12.84| -7.84| -4.76| -0.49| 1.78| |k(T): | -6.18| -3.12| -1.20| 0.13| 1.88| 3.01| 4.70| 5.67| 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: `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: 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. 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): | -33.97| -23.97| -17.88| -13.77| -8.54| -5.32| -0.86| 1.50| |k(T): | -8.04| -4.52| -2.32| -0.81| 1.18| 2.46| 4.32| 5.39| 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: `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: 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. 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): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| 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: `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: 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. 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): | -19.49| -12.98| -9.00| -6.29| -2.81| -0.64| 2.42| 4.08| |k(T): | 3.96| 4.60| 5.07| 5.43| 5.98| 6.39| 7.11| 7.60| 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: `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: 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
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:13 Current: Execution time (DD:HH:MM:SS): 00:00:02:19 Reference: Memory used: 2921.55 MB Current: Memory used: 2913.67 MB
liquid_oxidation Passed Core Comparison ✅ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 215 reactions. ✅
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 202 species. ✅ Original model has 1618 reactions. Test model has 1613 reactions. ❌ The original model has 5 reactions that the tested model does not have. ❌ rxn: `[CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(34) + CC[CH]CCOO(122)` origin: H_Abstraction rxn: `[CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(34) + CCC[CH]COO(121)` origin: H_Abstraction rxn: `[CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(34) + C[CH]CCCOO(123)` origin: H_Abstraction rxn: `[CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(34) + CCCC[CH]OO(138)` origin: H_Abstraction rxn: `CCCOO(34) + [CH2]CCCCOO(124) <=> [CH2]CCOO(70) + CCCCCOO(105)` origin: H_Abstraction
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:29 Current: Execution time (DD:HH:MM:SS): 00:00:01:30 Reference: Memory used: 2903.86 MB Current: Memory used: 2908.88 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 Passed Edge Comparison ✅ Original model has 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 981 reactions. ✅
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:32 Current: Execution time (DD:HH:MM:SS): 00:00:02:34 Reference: Memory used: 2771.14 MB Current: Memory used: 2774.75 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Passed Edge Comparison ✅ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:57 Current: Execution time (DD:HH:MM:SS): 00:00:01:00 Reference: Memory used: 2875.79 MB Current: Memory used: 2879.48 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:41 Current: Execution time (DD:HH:MM:SS): 00:00:00:42 Reference: Memory used: 2967.34 MB Current: Memory used: 2977.02 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): 00:00:02:25 Current: Execution time (DD:HH:MM:SS): 00:00:02:31 Reference: Memory used: 3430.71 MB Current: Memory used: 3445.42 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:58 Current: Execution time (DD:HH:MM:SS): 00:00:06:09 Reference: Memory used: 3385.09 MB Current: Memory used: 3380.34 MB
RMS_CSTR_liquid_oxidation Passed Core Comparison ✅ Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 232 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. ✅
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_CSTR_liquid_oxidation Passed Observable Testing ✅
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:44 Current: Execution time (DD:HH:MM:SS): 00:00:00:44 Reference: Memory used: 2707.01 MB Current: Memory used: 2706.34 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:12 Current: Execution time (DD:HH:MM:SS): 00:00:03:14 Reference: Memory used: 3585.36 MB Current: Memory used: 3584.12 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

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jonwzheng commented 3 months ago

Wow, we have a lot of wiki pages. A lot of them will need to be either consolidated into the RMG-Py main docs (#2704) or the new CONTRIBUTING.md (#2705). I suggest we merge #2704 in for a first-pass update of the website. Then we can open a follow-up PR that folds in the info from the Wiki pages. Just to avoid overwhelming code review with a huge PR that includes tons of changes to the docs.

JacksonBurns commented 3 months ago

My thoughts on some of the pages with ?:

jonwzheng commented 3 months ago

Thanks, Jackson! I thought about it some more and it seems that we may just want to make the wiki invisible rather than permanently delete all the files. Maybe we can consolidate everything from here to the contribute/main docs and then just toggle the visibility.

JacksonBurns commented 3 months ago

Good point! We should also put a note at the top when we make it invisible saying why we have done so.

github-actions[bot] commented 3 months ago

Regression Testing Results

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

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:08 Current: Execution time (DD:HH:MM:SS): 00:00:01:09 Reference: Memory used: 2785.88 MB Current: Memory used: 2777.69 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: `C=CC1C=CC2=CC1C=C2` tested: `C=CC1C=CC2=CC1C=C2` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 83.22| 82.78| 35.48| 45.14| 53.78| 61.40| 73.58| 82.20| 95.08| | 83.22| 84.16| 35.48| 45.14| 53.78| 61.40| 73.58| 82.20| 95.08| Identical thermo comments: thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene) 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) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 164.90| 80.93| 22.21| 28.97| 35.25| 40.69| 48.70| 53.97| 64.36| | 129.39| 79.85| 22.98| 30.09| 36.61| 42.21| 50.22| 55.39| 65.95| 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) 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) 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): | -3.00| -0.74| 0.70| 1.71| 3.07| 3.97| 5.33| 6.15| |k(T): | 4.24| 4.69| 5.05| 5.33| 5.79| 6.14| 6.78| 7.23| 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: `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: 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 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): | -7.44| -4.08| -2.05| -0.69| 1.02| 2.06| 3.46| 4.18| |k(T): | 5.77| 5.83| 5.88| 5.92| 5.97| 6.02| 6.10| 6.16| 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: `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: 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 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): | -7.17| -3.66| -1.56| -0.16| 1.60| 2.65| 4.05| 4.75| |k(T): | 4.06| 4.76| 5.18| 5.46| 5.81| 6.02| 6.30| 6.44| 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""")` 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""")` 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): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| 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: `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: 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. 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): | -31.23| -21.91| -16.23| -12.40| -7.51| -4.50| -0.31| 1.91| |k(T): | -5.30| -2.46| -0.68| 0.57| 2.21| 3.28| 4.87| 5.80| 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: `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: 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. 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): | -27.24| -18.91| -13.84| -10.40| -6.02| -3.30| 0.48| 2.51| |k(T): | -1.38| 0.48| 1.67| 2.52| 3.68| 4.45| 5.66| 6.39| 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: `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: 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 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): | -11.95| -7.61| -5.01| -3.27| -1.10| 0.20| 1.93| 2.80| |k(T): | -0.49| 0.99| 1.87| 2.46| 3.19| 3.64| 4.23| 4.52| 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""")` 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""")` 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): | -12.28| -7.86| -5.21| -3.44| -1.23| 0.10| 1.87| 2.75| |k(T): | -0.66| 0.85| 1.76| 2.37| 3.13| 3.58| 4.19| 4.49| 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""")` 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""")` 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): | -30.44| -21.32| -15.76| -12.01| -7.22| -4.26| -0.16| 2.03| |k(T): | -4.51| -1.87| -0.20| 0.96| 2.51| 3.52| 5.03| 5.92| 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: `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: 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. 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): | -32.11| -22.57| -16.76| -12.84| -7.84| -4.76| -0.49| 1.78| |k(T): | -6.18| -3.12| -1.20| 0.13| 1.88| 3.01| 4.70| 5.67| 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: `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: 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. 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): | -33.97| -23.97| -17.88| -13.77| -8.54| -5.32| -0.86| 1.50| |k(T): | -8.04| -4.52| -2.32| -0.81| 1.18| 2.46| 4.32| 5.39| 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: `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: 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. 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): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| 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: `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: 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. 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): | -19.49| -12.98| -9.00| -6.29| -2.81| -0.64| 2.42| 4.08| |k(T): | 3.96| 4.60| 5.07| 5.43| 5.98| 6.39| 7.11| 7.60| 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: `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: 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
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:11 Current: Execution time (DD:HH:MM:SS): 00:00:02:12 Reference: Memory used: 2917.68 MB Current: Memory used: 2908.70 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](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](128)` 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](103) + CCCCCO[O](103) <=> 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(183) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCO[O](103) <=> C=CCCCO(184) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(183) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(184) + CCCCCO(130)` origin: Disproportionation Non-identical kinetics! ❌ original: rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> 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](128)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 3.77| 4.45| 4.86| 5.14| 5.48| 5.68| 5.96| 6.09| |k(T): | 7.83| 7.49| 7.23| 7.02| 6.68| 6.42| 5.95| 5.61| kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")` kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")` kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Non-identical kinetics! ❌ original: rxn: `CCCCCO[O](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](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
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:29 Current: Execution time (DD:HH:MM:SS): 00:00:01:29 Reference: Memory used: 2921.50 MB Current: Memory used: 2906.41 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 Passed Edge Comparison ✅ Original model has 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 981 reactions. ✅
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:28 Current: Execution time (DD:HH:MM:SS): 00:00:02:30 Reference: Memory used: 2776.44 MB Current: Memory used: 2772.90 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Passed Edge Comparison ✅ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:54 Current: Execution time (DD:HH:MM:SS): 00:00:00:58 Reference: Memory used: 2873.68 MB Current: Memory used: 2879.88 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:38 Current: Execution time (DD:HH:MM:SS): 00:00:00:40 Reference: Memory used: 2996.83 MB Current: Memory used: 2993.98 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): 00:00:02:22 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 3456.68 MB Current: Memory used: 3459.55 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:35 Current: Execution time (DD:HH:MM:SS): 00:00:05:55 Reference: Memory used: 3406.50 MB Current: Memory used: 3375.08 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 224 reactions. Test model has 233 reactions. ❌ The tested model has 9 reactions that the original model does not have. ❌ rxn: `CCO[O](36) <=> [OH](22) + CC=O(61)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> 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](64) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCOO(72) <=> [OH](22) + O(40) + CCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](36) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `OO(20) + CC(CC(C)OO)OO(171) <=> [OH](22) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 177 species. Test model has 206 species. ❌ Original model has 1103 reactions. Test model has 1508 reactions. ❌ The tested model has 29 species that the original model does not have. ❌ spc: CC(CCOO)OO(174) spc: CC(C[CH]OO)OO(175) spc: C[C](CC(C)OO)OO(176) spc: [CH]C(177) spc: O-2(178) spc: CCC1CO1(179) spc: CC1OC1C(180) spc: CC1[CH]O1(181) spc: CC[C]1OC1C(182) spc: CCC1[CH]O1(183) spc: CCC1O[C]1C(184) spc: [CH2]C1OC1C(185) spc: C[CH]C1OC1C(186) spc: [CH2]C1OC1CC(187) spc: [CH2]CC1OC1C(188) spc: CC=CC(189) spc: C=CC(C)C(190) spc: [CH2]C=CC(191) spc: [CH]=CC(192) spc: C[CH]C=CC(193) spc: [CH2]CC=CC(194) spc: [CH]=CCC(195) spc: CC=[C]CC(196) spc: C[C]=CCC(197) spc: CC[C]CC(198) spc: CCCOOOO(199) spc: C[CH]C(CC)OOO(200) spc: CC[CH]C(C)OOO(201) spc: C[CH]C(O)CC(202) The original model has 1 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> C[CH]OO(62)` origin: intra_H_migration The tested model has 406 reactions that the original model does not have. ❌ rxn: `CCO[O](36) <=> [OH](22) + CC=O(61)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> 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](64) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCOO(72) <=> [OH](22) + O(40) + CCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](36) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `OO(20) + CC(CC(C)OO)OO(171) <=> [OH](22) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2](3) + CC(CCOO)OO(174) <=> CC(CC(C)OO)OO(171)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + 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(65) + [CH2]C(C)OO(68) <=> 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(163) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)OO)OO(164) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `[CH]C(177) + CCC=O(128) <=> CCC1OC1C(154)` origin: 1+2_Cycloaddition rxn: `O-2(178) + CC=CCC(16) <=> CCC1OC1C(154)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(179) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(180) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(180) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(181) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(182) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(183) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(184) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(185) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(186) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(187) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(188) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(190) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(191) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(192) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(193) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(194) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(195) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(83) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(196) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(197) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(198) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(87) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation 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(163) <=> oxygen(1) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)OO)OO(164) <=> oxygen(1) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[O]O(13) + CC[C]1OC1C(182) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(184) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(186) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(187) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(188) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C=CC(193) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(194) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(83) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(196) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(197) <=> oxygen(1) + CC=CCC(16)` 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(163) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(164) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]CC(7) <=> CC[C]1OC1C(182) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]CC(7) <=> CCC1O[C]1C(184) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + pentane(2)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(163) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(164) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CCC(11) <=> CC[C]1OC1C(182) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CCC(11) <=> CCC1O[C]1C(184) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> OO(20) + C=CC(26)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](34) <=> oxygen(1) + [OH](22) + CCC[O](91)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCCO[O](34) <=> oxygen(1) + O(40) + CCC=O(128)` origin: Peroxyl_Termination rxn: `[O]O(13) + CCCO[O](34) <=> CCCOOOO(199)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + CC=CC(C)OO(139)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + C=CCC(C)OO(140)` 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(163) <=> [O]O(13) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `OO(20) + [CH2]C(CC(C)OO)OO(164) <=> [O]O(13) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(182) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(184) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(186) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(187) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(188) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + C[CH]C=CC(193) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(194) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(83) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(196) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(197) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + C[C](CC(C)OO)OO(176)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC([CH]C(C)OO)OO(163)` origin: H_Abstraction rxn: `CCC(37) + [CH2]C(CC(C)OO)OO(164) <=> [CH2]CC(5) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CC[C]1OC1C(182)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CCC1O[C]1C(184)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + C[CH]C1OC1C(186)` origin: H_Abstraction rxn: `CCC(37) + [CH2]C1OC1CC(187) <=> [CH2]CC(5) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC1OC1C(188) <=> [CH2]CC(5) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC=CC(194) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + [CH2]C=CCC(83)` origin: H_Abstraction rxn: `CCC(37) + CC=[C]CC(196) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(37) + C[C]=CCC(197) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `C[C](CC(C)OO)OO(176) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(163) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(164) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(182) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CCC1O[C]1C(184) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](18) <=> C[CH]C=CC(193) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction 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(163) + 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(164) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(182) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(184) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(193) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC(CC)OO(21) + CC(CC(C)OO)OO(171) <=> O(40) + CCC(CC)O[O](18) + CC([O])CC(C)OO(172)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(21) + 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[CH]CCC(11) + CC[C](CC)OO(52) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(52) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCCOO(59) + C[C](CC(C)OO)OO(176) <=> CCCO[O](34) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCCOO(59) + CC([CH]C(C)OO)OO(163) <=> CCCO[O](34) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C(CC(C)OO)OO(164) <=> CCCO[O](34) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCCOO(59) + CC[C]1OC1C(182) <=> CCCO[O](34) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + CCC1O[C]1C(184) <=> CCCO[O](34) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C1OC1C(186) <=> CCCO[O](34) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C1OC1CC(187) <=> CCCO[O](34) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC1OC1C(188) <=> CCCO[O](34) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCO[O](34) + CC=CCC(16) <=> CCCOO(59) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC=CC(194) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C=CCC(83) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + CC=[C]CC(196) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + C[C]=CCC(197) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction 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(163) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(164) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> CC[C]1OC1C(182) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> CCC1O[C]1C(184) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> C[CH]C1OC1C(186) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` 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: `C[CH]CCC(11) + CCC[C](C)OO(67) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(67) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[C](CC(C)OO)OO(176) + CCCCCOO(90) <=> CCCCCO[O](71) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(163) + CCCCCOO(90) <=> CCCCCO[O](71) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(164) + CCCCCOO(90) <=> CCCCCO[O](71) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(182) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CCC1O[C]1C(184) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCCO[O](71) <=> C[CH]C=CC(193) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(176)` origin: H_Abstraction rxn: `[OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + CC([CH]C(C)OO)OO(163)` origin: H_Abstraction rxn: `[OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(164)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(182)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(184)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(186)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(187)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(188)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(194)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(83)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + CC=[C]CC(196)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[C]=CCC(197)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> C[CH]C(O)CC(202)` origin: R_Addition_MultipleBond rxn: `[OH](22) + CC=CCC(16) <=> CC[CH]C(C)O(102)` origin: R_Addition_MultipleBond 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(163) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(164) <=> 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(163) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(164) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[C]1OC1C(182) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(186) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(187) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(188) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[C]1OC1C(182) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(184) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(186) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(187) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(188) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C=CC[CH]C(81) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(81) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(84) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(84) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(85) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(85) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(86) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(86) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CCCOO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCO[O](34) + CC([O])CC(C)OO(172)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCC[O](91) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]COO(54) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(54) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(51) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(51) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(55) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(55) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CCCCCOO(90) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](71) + CC([O])CC(C)OO(172)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(90) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCC[O](93) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]CCC(11) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(95) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(95) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `OO(20) + CCOO(72) <=> [O]O(13) + O(40) + CC[O](97)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(65) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(65) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(62) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(62) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation 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: `O(40) + CC=CCC(16) <=> CCCC(C)O(107)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `CCCC(C)[O](64) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCC(C)[O](64) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCC(C)[O](64) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(163) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCC(C)[O](64) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(164) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](64) <=> CC[C]1OC1C(182) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](64) <=> CCC1O[C]1C(184) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](64) <=> C[CH]C1OC1C(186) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](64) <=> [CH2]C1OC1CC(187) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](64) <=> [CH2]CC1OC1C(188) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> C[CH]C=CC(193) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> [CH2]CC=CC(194) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> [CH2]C=CCC(83) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `C[CH]O(122) + CC(CC(C)OO)O[O](148) <=> CC=O(61) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]O(122) + C[C](CC(C)OO)OO(176) <=> CC=O(61) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]O(122) + CC([CH]C(C)OO)OO(163) <=> CC=O(61) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C(CC(C)OO)OO(164) <=> CC=O(61) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[O](97) + CC(CC(C)OO)O[O](148) <=> CC=O(61) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[O](97) + C[C](CC(C)OO)OO(176) <=> CC=O(61) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[O](97) + CC([CH]C(C)OO)OO(163) <=> CC=O(61) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[O](97) + [CH2]C(CC(C)OO)OO(164) <=> CC=O(61) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]O(122) + CC[C]1OC1C(182) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(122) + CCC1O[C]1C(184) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C1OC1C(186) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C1OC1CC(187) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC1OC1C(188) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + CC[C]1OC1C(182) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + CCC1O[C]1C(184) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + C[CH]C1OC1C(186) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + [CH2]C1OC1CC(187) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + [CH2]CC1OC1C(188) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `C=C[O](120) + C[CH]CCC(11) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](120) + CC[CH]CC(7) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + C[CH]CCC(11) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + CC[CH]CC(7) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C=CC(193) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC=CC(194) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C=CCC(83) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + CC=[C]CC(196) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[C]=CCC(197) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + C[CH]C=CC(193) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + [CH2]CC=CC(194) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + [CH2]C=CCC(83) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + CC=[C]CC(196) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + C[C]=CCC(197) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CC(C)OO(48) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(163) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(164) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CC[C]1OC1C(182) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CCC1O[C]1C(184) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> C[CH]C=CC(193) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> [CH2]C=CCC(83) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `C[CH]C(28) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(28) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + 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(163) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(164) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CC[C]1OC1C(182) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CCC1O[C]1C(184) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> C[CH]C=CC(193) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(83) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` 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(163) + 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(164) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(182) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1O[C]1C(184) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(193) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(163) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(164) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]C(CC)OO(31) <=> CC[C]1OC1C(182) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]C(CC)OO(31) <=> CCC1O[C]1C(184) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCC(CC)OO(21) <=> CCC1OC1C(154) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCC(CC)OO(21) <=> CCC1OC1C(154) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCC(CC)OO(21) <=> CCC1OC1C(154) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> C[CH]C=CC(193) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(83) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` 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(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(164) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(164) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[C]1OC1C(182) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[C]1OC1C(182) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(187) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(187) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](112) <=> oxygen(1) + [O]O(13) + CCCCCO[O](71)` origin: Peroxyl_Disproportionation rxn: `OO(20) + OOO(113) <=> [O]O(13) + [O]O(13) + O(40)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OOO(113) + CCCOO(59) <=> [O]O(13) + O(40) + CCCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OOO(113) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_CSTR_liquid_oxidation Passed Observable Testing ✅
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:42 Current: Execution time (DD:HH:MM:SS): 00:00:00:41 Reference: Memory used: 2711.01 MB Current: Memory used: 2700.86 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:05 Current: Execution time (DD:HH:MM:SS): 00:00:03:05 Reference: Memory used: 3595.69 MB Current: Memory used: 3598.72 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

beep boop this comment was written by a bot :robot:

jonwzheng commented 2 weeks ago

All of the wiki docs have been ported to the RMG-Py PR #2705 except for:

github-actions[bot] commented 2 weeks ago

Regression Testing Results

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

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:04 Current: Execution time (DD:HH:MM:SS): 00:00:01:05 Reference: Memory used: 2772.83 MB Current: Memory used: 2767.49 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) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 164.90| 80.93| 22.21| 28.97| 35.25| 40.69| 48.70| 53.97| 64.36| | 129.39| 79.85| 22.98| 30.09| 36.61| 42.21| 50.22| 55.39| 65.95| 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) 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) 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): | -3.00| -0.74| 0.70| 1.71| 3.07| 3.97| 5.33| 6.15| |k(T): | 4.24| 4.69| 5.05| 5.33| 5.79| 6.14| 6.78| 7.23| 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: `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: 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 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): | -7.44| -4.08| -2.05| -0.69| 1.02| 2.06| 3.46| 4.18| |k(T): | 5.77| 5.83| 5.88| 5.92| 5.97| 6.02| 6.10| 6.16| 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: `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: 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 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): | -7.17| -3.66| -1.56| -0.16| 1.60| 2.65| 4.05| 4.75| |k(T): | 4.06| 4.76| 5.18| 5.46| 5.81| 6.02| 6.30| 6.44| 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""")` 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""")` 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): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| 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: `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: 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. 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): | -31.23| -21.91| -16.23| -12.40| -7.51| -4.50| -0.31| 1.91| |k(T): | -5.30| -2.46| -0.68| 0.57| 2.21| 3.28| 4.87| 5.80| 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: `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: 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. 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): | -27.24| -18.91| -13.84| -10.40| -6.02| -3.30| 0.48| 2.51| |k(T): | -1.38| 0.48| 1.67| 2.52| 3.68| 4.45| 5.66| 6.39| 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: `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: 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 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): | -11.95| -7.61| -5.01| -3.27| -1.10| 0.20| 1.93| 2.80| |k(T): | -0.49| 0.99| 1.87| 2.46| 3.19| 3.64| 4.23| 4.52| 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""")` 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""")` 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): | -12.28| -7.86| -5.21| -3.44| -1.23| 0.10| 1.87| 2.75| |k(T): | -0.66| 0.85| 1.76| 2.37| 3.13| 3.58| 4.19| 4.49| 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""")` 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""")` 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): | -30.44| -21.32| -15.76| -12.01| -7.22| -4.26| -0.16| 2.03| |k(T): | -4.51| -1.87| -0.20| 0.96| 2.51| 3.52| 5.03| 5.92| 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: `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: 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. 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): | -32.11| -22.57| -16.76| -12.84| -7.84| -4.76| -0.49| 1.78| |k(T): | -6.18| -3.12| -1.20| 0.13| 1.88| 3.01| 4.70| 5.67| 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: `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: 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. 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): | -33.97| -23.97| -17.88| -13.77| -8.54| -5.32| -0.86| 1.50| |k(T): | -8.04| -4.52| -2.32| -0.81| 1.18| 2.46| 4.32| 5.39| 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: `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: 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. 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): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| 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: `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: 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. 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): | -19.49| -12.98| -9.00| -6.29| -2.81| -0.64| 2.42| 4.08| |k(T): | 3.96| 4.60| 5.07| 5.43| 5.98| 6.39| 7.11| 7.60| 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: `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: 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
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:07 Current: Execution time (DD:HH:MM:SS): 00:00:02:09 Reference: Memory used: 2893.28 MB Current: Memory used: 2891.55 MB
liquid_oxidation Passed Core Comparison ✅ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 215 reactions. ✅
liquid_oxidation Passed Edge Comparison ✅ Original model has 202 species. Test model has 202 species. ✅ Original model has 1613 reactions. Test model has 1613 reactions. ✅
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:26 Current: Execution time (DD:HH:MM:SS): 00:00:01:27 Reference: Memory used: 2892.61 MB Current: Memory used: 2881.88 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 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 981 reactions. ✅ Non-identical thermo! ❌ original: `O1[C]=N1` tested: `O1[C]=N1` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 116.46| 53.90| 11.62| 12.71| 13.49| 13.96| 14.14| 13.85| 13.58| | 141.64| 58.66| 12.26| 12.27| 12.09| 11.96| 12.26| 12.72| 12.15| thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) Non-identical kinetics! ❌ original: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic tested: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -49.54| -33.65| -24.16| -17.85| -10.01| -5.35| 0.80| 3.82| |k(T): | -66.25| -46.19| -34.19| -26.21| -16.28| -10.36| -2.54| 1.31| kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` Identical kinetics comments: kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:25 Current: Execution time (DD:HH:MM:SS): 00:00:02:29 Reference: Memory used: 2758.57 MB Current: Memory used: 2754.36 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Passed Edge Comparison ✅ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:53 Current: Execution time (DD:HH:MM:SS): 00:00:00:54 Reference: Memory used: 2859.30 MB Current: Memory used: 2858.60 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
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:35 Current: Execution time (DD:HH:MM:SS): 00:00:00:35 Reference: Memory used: 2980.38 MB Current: Memory used: 2938.81 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): 00:00:02:22 Current: Execution time (DD:HH:MM:SS): 00:00:02:24 Reference: Memory used: 3490.18 MB Current: Memory used: 3488.52 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:54 Current: Execution time (DD:HH:MM:SS): 00:00:05:55 Reference: Memory used: 3401.86 MB Current: Memory used: 3402.31 MB
RMS_CSTR_liquid_oxidation Passed Core Comparison ✅ Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 233 reactions. ✅
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 206 species. ✅ Original model has 1508 reactions. Test model has 1508 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CCCO[O](34) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](95) + CCCC(C)[O](65)` origin: Peroxyl_Disproportionation tested: rxn: `CCCO[O](36) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](98) + CCCC(C)[O](65)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 3.69| 4.39| 4.82| 5.10| 5.45| 5.66| 5.94| 6.08| |k(T): | 7.83| 7.49| 7.23| 7.02| 6.68| 6.42| 5.95| 5.61| kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")` kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")` kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_CSTR_liquid_oxidation Passed Observable Testing ✅
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:39 Current: Execution time (DD:HH:MM:SS): 00:00:00:40 Reference: Memory used: 2693.01 MB Current: Memory used: 2682.83 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:03 Current: Execution time (DD:HH:MM:SS): 00:00:03:05 Reference: Memory used: 3636.47 MB Current: Memory used: 3626.75 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:43 Current: Execution time (DD:HH:MM:SS): 00:00:00:44 Reference: Memory used: 2874.65 MB Current: Memory used: 2860.37 MB
minimal_surface Passed Core Comparison ✅ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅
minimal_surface Passed Edge Comparison ✅ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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codecov[bot] commented 2 weeks ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 54.78%. Comparing base (43d5bf8) to head (b7712cb).

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github-actions[bot] commented 2 weeks ago

Regression Testing Results

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

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:04 Current: Execution time (DD:HH:MM:SS): 00:00:01:05 Reference: Memory used: 2772.83 MB Current: Memory used: 2760.27 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 Passed Edge Comparison ✅ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:07 Current: Execution time (DD:HH:MM:SS): 00:00:02:09 Reference: Memory used: 2893.28 MB Current: Memory used: 2890.73 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 216 reactions. ❌ The tested model has 1 reactions that the original model does not have. ❌ rxn: `CCO[O](31) <=> [OH](22) + CC=O(69)` origin: intra_H_migration
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 202 species. ✅ Original model has 1613 reactions. Test model has 1613 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `CCO[O](31) <=> C[CH]OO(73)` origin: intra_H_migration The tested model has 1 reactions that the original model does not have. ❌ rxn: `CCO[O](31) <=> [OH](22) + CC=O(69)` origin: intra_H_migration Non-identical kinetics! ❌ original: 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 tested: 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 |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 3.52| 4.27| 4.71| 5.01| 5.39| 5.61| 5.91| 6.06| |k(T): | 7.79| 7.46| 7.21| 7.00| 6.67| 6.41| 5.94| 5.60| kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.096,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")` kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0.053,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:26 Current: Execution time (DD:HH:MM:SS): 00:00:01:25 Reference: Memory used: 2892.61 MB Current: Memory used: 2889.96 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 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 981 reactions. ✅ Non-identical thermo! ❌ original: `O1[C]=N1` tested: `O1[C]=N1` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 116.46| 53.90| 11.62| 12.71| 13.49| 13.96| 14.14| 13.85| 13.58| | 141.64| 58.66| 12.26| 12.27| 12.09| 11.96| 12.26| 12.72| 12.15| thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) Non-identical kinetics! ❌ original: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic tested: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -49.54| -33.65| -24.16| -17.85| -10.01| -5.35| 0.80| 3.82| |k(T): | -66.25| -46.19| -34.19| -26.21| -16.28| -10.36| -2.54| 1.31| kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` Identical kinetics comments: kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:25 Current: Execution time (DD:HH:MM:SS): 00:00:02:25 Reference: Memory used: 2758.57 MB Current: Memory used: 2752.09 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Passed Edge Comparison ✅ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:53 Current: Execution time (DD:HH:MM:SS): 00:00:00:54 Reference: Memory used: 2859.30 MB Current: Memory used: 2860.82 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:35 Current: Execution time (DD:HH:MM:SS): 00:00:00:36 Reference: Memory used: 2980.38 MB Current: Memory used: 2949.14 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): 00:00:02:22 Current: Execution time (DD:HH:MM:SS): 00:00:02:24 Reference: Memory used: 3490.18 MB Current: Memory used: 3482.95 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:54 Current: Execution time (DD:HH:MM:SS): 00:00:05:57 Reference: Memory used: 3401.86 MB Current: Memory used: 3403.56 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](35) <=> [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](35) <=> [OH](22) + CC=O(62)` origin: intra_H_migration rxn: `CCCO[O](34) <=> [OH](22) + CCC=O(50)` origin: intra_H_migration The tested model has 2 reactions that the original model does not have. ❌ rxn: `CCCO[O](35) <=> CC[CH]OO(45)` origin: intra_H_migration rxn: `CCO[O](36) <=> C[CH]OO(62)` origin: intra_H_migration
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_CSTR_liquid_oxidation Passed Observable Testing ✅
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:39 Current: Execution time (DD:HH:MM:SS): 00:00:00:40 Reference: Memory used: 2693.01 MB Current: Memory used: 2688.90 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:03 Current: Execution time (DD:HH:MM:SS): 00:00:03:07 Reference: Memory used: 3636.47 MB Current: Memory used: 3628.11 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:43 Current: Execution time (DD:HH:MM:SS): 00:00:00:44 Reference: Memory used: 2874.65 MB Current: Memory used: 2858.44 MB
minimal_surface Passed Core Comparison ✅ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅
minimal_surface Passed Edge Comparison ✅ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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