Add yaml input file support#2844
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Regression Testing Results
Detailed regression test results.Regression test aromatics:Reference: Execution time (DD:HH:MM:SS): 00:00:00:50 aromatics Failed Core Comparison ❌Original model has 15 species. aromatics Failed Edge Comparison ❌Original model has 106 species. Non-identical thermo! ❌
Identical thermo comments: DetailsObservables 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): 00:00:02:01 liquid_oxidation Failed Core Comparison ❌Original model has 37 species. liquid_oxidation Failed Edge Comparison ❌Original model has 214 species. Non-identical kinetics! ❌
kinetics: DetailsObservables 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): 00:00:01:02 nitrogen Passed Core Comparison ✅Original model has 41 species. nitrogen Passed Edge Comparison ✅Original model has 133 species. DetailsObservables 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): 00:00:01:51 oxidation Failed Core Comparison ❌Original model has 59 species. oxidation Failed Edge Comparison ❌Original model has 230 species. DetailsObservables Test Case: Oxidation ComparisonThe following observables did not match: ❌ Observable species [OH] varied by more than 0.500 on average between old model OH(5) and new model OH(5) in condition 1.
oxidation Failed Observable Testing ❌Errors occurred during observable testing
WARNING:root:Initial mole fractions do not sum to one; normalizing.
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Thanks for working on this! To help the review process, it would be extremely helpful if you could please exclude the simulation outputs from the commits. There are currently 306 files added in this PR when only a few Python files were modified for this functionality. |
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Will do! I'll do a make clean to remove them + clean up comments + implement process solvation! |
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It's not about running If you want to make your life easier, you could modify the
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Understood understood! |
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Detailed regression test results.Regression test aromatics:Reference: Execution time (DD:HH:MM:SS): 00:00:00:51 aromatics Passed Core Comparison ✅Original model has 15 species. aromatics Failed Edge Comparison ❌Original model has 106 species. Non-identical thermo! ❌
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene) Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: DetailsObservables 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): 00:00:01:59 liquid_oxidation Passed Core Comparison ✅Original model has 37 species. liquid_oxidation Failed Edge Comparison ❌Original model has 214 species. Non-identical kinetics! ❌
kinetics: DetailsObservables 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): 00:00:01:04 nitrogen Failed Core Comparison ❌Original model has 41 species. nitrogen Failed Edge Comparison ❌Original model has 133 species. DetailsObservables 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): 00:00:01:51 oxidation Passed Core Comparison ✅Original model has 59 species. oxidation Passed Edge Comparison ✅Original model has 230 species. DetailsObservables 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 ✅Errors occurred during observable testing
WARNING:root:Initial mole fractions do not sum to one; normalizing.
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Removed excess files, redid input class, fixed example input file. |
Regression Testing Results
Detailed regression test results.Regression test aromatics:Reference: Execution time (DD:HH:MM:SS): 00:00:00:49 aromatics Failed Core Comparison ❌Original model has 15 species. aromatics Failed Edge Comparison ❌Original model has 106 species. DetailsObservables 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): 00:00:02:01 liquid_oxidation Failed Core Comparison ❌Original model has 37 species. liquid_oxidation Failed Edge Comparison ❌Original model has 214 species. DetailsObservables 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): 00:00:01:03 nitrogen Passed Core Comparison ✅Original model has 41 species. nitrogen Failed Edge Comparison ❌Original model has 133 species. Non-identical thermo! ❌
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) Non-identical kinetics! ❌
kinetics: DetailsObservables 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): 00:00:01:50 oxidation Failed Core Comparison ❌Original model has 59 species. oxidation Failed Edge Comparison ❌Original model has 230 species. DetailsObservables Test Case: Oxidation ComparisonThe following observables did not match: ❌ Observable species [OH] varied by more than 0.500 on average between old model OH(5) and new model OH(5) in condition 1.
oxidation Failed Observable Testing ❌Errors occurred during observable testing
WARNING:root:Initial mole fractions do not sum to one; normalizing.
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This pull request is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant pull request, otherwise it will automatically be closed in 30 days. |
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Not stale, would be nice to get this in |
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Detailed regression test results.Regression test aromatics:Reference: Execution time (DD:HH:MM:SS): 00:00:00:55 aromatics Failed Core Comparison ❌Original model has 15 species. aromatics Failed Edge Comparison ❌Original model has 106 species. Non-identical thermo! ❌
Identical thermo comments: Non-identical thermo! ❌
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene) Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: DetailsObservables 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): 00:00:01:54 liquid_oxidation Failed Core Comparison ❌Original model has 37 species. liquid_oxidation Failed Edge Comparison ❌Original model has 214 species. DetailsObservables 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): 00:00:00:59 nitrogen Passed Core Comparison ✅Original model has 41 species. nitrogen Failed Edge Comparison ❌Original model has 133 species. Non-identical thermo! ❌
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) Non-identical kinetics! ❌
kinetics: DetailsObservables 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): 00:00:01:42 oxidation Failed Core Comparison ❌Original model has 59 species. oxidation Failed Edge Comparison ❌Original model has 230 species. DetailsObservables Test Case: Oxidation ComparisonThe following observables did not match: ❌ Observable species [OH] varied by more than 0.500 on average between old model OH(5) and new model OH(5) in condition 1.
oxidation Failed Observable Testing ❌Errors occurred during observable testing
WARNING:root:Initial mole fractions do not sum to one; normalizing.
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Detailed regression test results.Regression test aromatics:Reference: Execution time (DD:HH:MM:SS): 00:00:00:55 aromatics Failed Core Comparison ❌Original model has 15 species. aromatics Failed Edge Comparison ❌Original model has 106 species. Non-identical thermo! ❌
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s2_5_5_diene_1_5) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentene) + radical(cyclopentene-allyl) Non-identical thermo! ❌
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4) Non-identical thermo! ❌
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(Cyclohexene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl) Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: DetailsObservables 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): 00:00:01:56 liquid_oxidation Failed Core Comparison ❌Original model has 37 species. liquid_oxidation Failed Edge Comparison ❌Original model has 214 species. Non-identical kinetics! ❌
kinetics: DetailsObservables 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): 00:00:01:03 nitrogen Passed Core Comparison ✅Original model has 41 species. nitrogen Passed Edge Comparison ✅Original model has 133 species. DetailsObservables 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): 00:00:01:46 oxidation Failed Core Comparison ❌Original model has 59 species. oxidation Failed Edge Comparison ❌Original model has 230 species. DetailsObservables Test Case: Oxidation ComparisonThe following observables did not match: ❌ Observable species [OH] varied by more than 0.500 on average between old model OH(5) and new model OH(5) in condition 1.
oxidation Failed Observable Testing ❌Errors occurred during observable testing
WARNING:root:Initial mole fractions do not sum to one; normalizing.
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Detailed regression test results.Regression test aromatics:Reference: Execution time (DD:HH:MM:SS): 00:00:00:54 aromatics Failed Core Comparison ❌Original model has 15 species. aromatics Failed Edge Comparison ❌Original model has 106 species. Non-identical thermo! ❌
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4) Non-identical thermo! ❌
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(Cyclohexene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl) Non-identical thermo! ❌
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 thermo! ❌
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene) Non-identical thermo! ❌
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(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene) + radical(Cds_P) Non-identical thermo! ❌
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(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene) Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: Non-identical kinetics! ❌
kinetics: DetailsObservables 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): 00:00:01:59 liquid_oxidation Failed Core Comparison ❌Original model has 37 species. liquid_oxidation Failed Edge Comparison ❌Original model has 214 species. Non-identical kinetics! ❌
kinetics: DetailsObservables 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): 00:00:01:03 nitrogen Failed Core Comparison ❌Original model has 41 species. nitrogen Failed Edge Comparison ❌Original model has 133 species. Non-identical thermo! ❌
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) Non-identical kinetics! ❌
kinetics: DetailsObservables 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): 00:00:01:45 oxidation Failed Core Comparison ❌Original model has 59 species. oxidation Failed Edge Comparison ❌Original model has 230 species. DetailsObservables Test Case: Oxidation ComparisonThe following observables did not match: ❌ Observable species [OH] varied by more than 0.500 on average between old model OH(5) and new model OH(5) in condition 1.
oxidation Failed Observable Testing ❌Errors occurred during observable testing
WARNING:root:Initial mole fractions do not sum to one; normalizing.
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- Add YAMLInputReader class to parse YAML input files - Add auto-detection of input file format based on extension - Support all existing RMG features in YAML format - Add example YAML input files This allows users to write RMG input files in YAML format as an alternative to Python files, providing better structure and validation.
…Y MESSY SPAGHETTI CODE. Changes to the class: - started using field mapping to clean up the functions, eliminates the super long and messy if/else statements seen before - implemented a common processor function for structures and data in order to keep code clean (abstracted it basically) - added PyNum doc strings for accessibility - added more line by line comments so code is more clearly explained Changes to example input: - made it compliant with RMG Changes made to main.py and input.py: - main.py: ensured that read_file_auto is called - input.py: added PyNum docstring
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Detailed regression test results.Regression test aromatics:Reference: Execution time (DD:HH:MM:SS): 00:00:00:51 aromatics Failed Core Comparison ❌Original model has 15 species. Errors occurred during core comparison
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py aromatics-core stable_regression_results/aromatics/chemkin/chem_annotated.inp stable_regression_results/aromatics/chemkin/species_dictionary.txt test/regression/aromatics/chemkin/chem_annotated.inp test/regression/aromatics/chemkin/species_dictionary.txt` failed. (See above for error)
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| Hf(300K) | S(300K) | Cp(300K) | Cp(400K) | Cp(500K) | Cp(600K) | Cp(800K) | Cp(1000K) | Cp(1500K) |
|---|---|---|---|---|---|---|---|---|
| 125.44 | 71.45 | 27.43 | 34.15 | 40.42 | 46.18 | 56.01 | 63.43 | 71.86 |
| 144.84 | 79.03 | 29.08 | 35.37 | 40.95 | 45.86 | 53.89 | 59.79 | 67.35 |
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,4-Cyclohexadiene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,4-Cyclohexadiene) + radical(cyclopentene-4)
Non-identical thermo! ❌
original: [CH]1C2C=CC13C=CC23
tested: [CH]1C2C=CC13C=CC23
| Hf(300K) | S(300K) | Cp(300K) | Cp(400K) | Cp(500K) | Cp(600K) | Cp(800K) | Cp(1000K) | Cp(1500K) |
|---|---|---|---|---|---|---|---|---|
| 174.31 | 74.05 | 26.66 | 34.03 | 40.90 | 47.10 | 57.16 | 64.03 | 72.57 |
| 172.50 | 80.61 | 27.59 | 35.91 | 43.44 | 49.89 | 59.09 | 64.21 | 71.65 |
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s1_4_5_diene_1_6) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)
Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2
| Hf(300K) | S(300K) | Cp(300K) | Cp(400K) | Cp(500K) | Cp(600K) | Cp(800K) | Cp(1000K) | Cp(1500K) |
|---|---|---|---|---|---|---|---|---|
| 129.39 | 79.85 | 22.98 | 30.09 | 36.61 | 42.21 | 50.22 | 55.39 | 65.95 |
| 164.90 | 80.93 | 22.21 | 28.97 | 35.25 | 40.69 | 48.70 | 53.97 | 64.36 |
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,4-Cyclohexadiene) + 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(124cyclohexatriene)
Non-identical thermo! ❌
original: [CH]1C2C=CC3=CC2C13
tested: [CH]1C2C=CC3=CC2C13
| Hf(300K) | S(300K) | Cp(300K) | Cp(400K) | Cp(500K) | Cp(600K) | Cp(800K) | Cp(1000K) | Cp(1500K) |
|---|---|---|---|---|---|---|---|---|
| 144.26 | 70.81 | 25.26 | 32.45 | 39.06 | 44.87 | 53.78 | 59.67 | 69.60 |
| 200.28 | 76.10 | 25.91 | 33.35 | 40.28 | 46.48 | 56.24 | 62.60 | 71.29 |
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_ene_1) + Estimated bicyclic component: polycyclic(s2_4_6_ane) - ring(Cyclohexane) - ring(Cyclobutane) + ring(Cyclohexene) + ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclobutene) - ring(Cyclohexene) + radical(cyclobutane)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_diene_1_5) + polycyclic(s3_4_6_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclohexene) + radical(cyclobutane)
The tested model has 20 reactions that the original model does not have. ❌
rxn: [CH]=C1C=CC=C1(25) <=> [CH]1C2=CC1C=C2(103) origin: Intra_R_Add_Endocyclic
rxn: [CH]=CC=CC#C(104) <=> [CH]=C1C=CC=C1(25) origin: Intra_R_Add_Exocyclic
rxn: [c]1ccccc1(3) + C=C1C=CC=C1(105) <=> [CH]=C1C=CC=C1(25) + benzene(1) origin: H_Abstraction
rxn: HC2(5) + C=C1C=CC=C1(105) <=> ethyne(2) + [CH]=C1C=CC=C1(25) origin: H_Abstraction
rxn: ethyne(2) + [CH]=C1C=CC=C1(25) <=> [CH]=CC=C1C=CC=C1(59) origin: R_Addition_MultipleBond
rxn: [CH]=C1C=CC=C1(25) + [c]1ccccc1(3) <=> C1#CC=CC=C1(10) + C=C1C=CC=C1(105) origin: Disproportionation
rxn: H(4) + [CH]=C1C=CC=C1(25) <=> C=C1C=CC=C1(105) origin: R_Recombination
rxn: C2H3(7) + [CH]=C1C=CC=C1(25) <=> ethyne(2) + C=C1C=CC=C1(105) origin: Disproportionation
rxn: C2H3(7) + [CH]=C1C=CC=C1(25) <=> C=CC=C1C=CC=C1(106) origin: R_Recombination
rxn: CH2CHCHCH(15) + [CH]=C1C=CC=C1(25) <=> CH2CHCCH(38) + C=C1C=CC=C1(105) origin: Disproportionation
rxn: CH2CHCHCH(15) + [CH]=C1C=CC=C1(25) <=> C=CC=CC=C1C=CC=C1(107) origin: R_Recombination
rxn: [CH]=C1C=CC=C1(25) + [CH]=Cc1ccccc1(12) <=> C=C1C=CC=C1(105) + C#Cc1ccccc1(51) origin: Disproportionation
rxn: [CH]=C1C=CC=C1(25) + [CH]1C2=CC=CC1C=C2(48) <=> C=C1C=CC=C1(105) + C1=CC2=CC(=C1)C=C2(60) origin: Disproportionation
rxn: [CH]=C1C=CC=C1(25) + [CH]1C2=CC=CC1C=C2(48) <=> C=C1C=CC=C1(105) + C1=CC2=CC(C=1)C=C2(64) origin: Disproportionation
rxn: [CH]=C1C=CC=C1(25) + C1=CC2C=C[C]1C=C2(49) <=> C=C1C=CC=C1(105) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
rxn: [CH]=C1C=CC=C1(25) + C1=CC2C=C[C]1C=C2(49) <=> C=C1C=CC=C1(105) + C1=CC2=CC=C1C=C2(81) origin: Disproportionation
rxn: C=C1C=CC=C1(105) + C#Cc1[c]cccc1(88) <=> [CH]=C1C=CC=C1(25) + C#Cc1ccccc1(51) origin: H_Abstraction
rxn: C=C1C=CC=C1(105) + C#Cc1c[c]ccc1(89) <=> [CH]=C1C=CC=C1(25) + C#Cc1ccccc1(51) origin: H_Abstraction
rxn: C=C1C=CC=C1(105) + C#Cc1cc[c]cc1(90) <=> [CH]=C1C=CC=C1(25) + C#Cc1ccccc1(51) origin: H_Abstraction
rxn: C=C1C=CC=C1(105) + [C]#Cc1ccccc1(91) <=> [CH]=C1C=CC=C1(25) + C#Cc1ccccc1(51) origin: H_Abstraction
Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -27.05 | -17.33 | -11.49 | -7.60 | -2.72 | 0.21 | 4.13 | 6.10 |
| k(T): | -37.76 | -25.37 | -17.92 | -12.96 | -6.74 | -3.01 | 1.98 | 4.49 |
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(53.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(67.891,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.
Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -50.88 | -34.04 | -23.95 | -17.24 | -8.88 | -3.88 | 2.75 | 6.03 |
| k(T): | -49.69 | -33.15 | -23.24 | -16.65 | -8.43 | -3.52 | 2.99 | 6.21 |
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(93.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(91.423,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.
Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -25.05 | -14.47 | -8.15 | -3.94 | 1.29 | 4.42 | 8.54 | 10.57 |
| k(T): | -59.93 | -40.64 | -29.08 | -21.38 | -11.79 | -6.05 | 1.56 | 5.34 |
kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(58.664,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(106.547,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 6.0
Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | 4.24 | 4.69 | 5.05 | 5.33 | 5.79 | 6.14 | 6.78 | 7.23 |
| k(T): | -3.00 | -0.74 | 0.70 | 1.71 | 3.07 | 3.97 | 5.33 | 6.15 |
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.
Non-identical kinetics! ❌
original:
rxn: H(4) + C1=CC2C=C[C]1C=C2(49) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: H(4) + C1=CC2C=C[C]1C=C2(49) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | 8.61 | 7.96 | 7.58 | 7.33 | 7.04 | 6.87 | 6.67 | 6.59 |
| k(T): | -7.44 | -4.08 | -2.05 | -0.69 | 1.02 | 2.06 | 3.46 | 4.18 |
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.
Non-identical kinetics! ❌
original:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | 4.06 | 4.76 | 5.18 | 5.46 | 5.81 | 6.02 | 6.30 | 6.44 |
| k(T): | -7.17 | -3.66 | -1.56 | -0.16 | 1.60 | 2.65 | 4.05 | 4.75 |
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation. 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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -4.55 | -1.90 | -0.23 | 0.94 | 2.49 | 3.50 | 5.02 | 5.92 |
| k(T): | -30.48 | -21.35 | -15.79 | -12.03 | -7.23 | -4.28 | -0.16 | 2.03 |
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.
Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -5.30 | -2.46 | -0.68 | 0.57 | 2.21 | 3.28 | 4.87 | 5.80 |
| k(T): | -31.23 | -21.91 | -16.23 | -12.40 | -7.51 | -4.50 | -0.31 | 1.91 |
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.
Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -1.38 | 0.48 | 1.67 | 2.52 | 3.68 | 4.45 | 5.66 | 6.39 |
| k(T): | -27.24 | -18.91 | -13.84 | -10.40 | -6.02 | -3.30 | 0.48 | 2.51 |
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.
Non-identical kinetics! ❌
original:
rxn: CH2CHCHCH(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: CH2CHCHCH(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -0.49 | 0.99 | 1.87 | 2.46 | 3.19 | 3.64 | 4.23 | 4.52 |
| k(T): | -11.95 | -7.61 | -5.01 | -3.27 | -1.10 | 0.20 | 1.93 | 2.80 |
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. 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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -0.66 | 0.85 | 1.76 | 2.37 | 3.13 | 3.58 | 4.19 | 4.49 |
| k(T): | -12.28 | -7.86 | -5.21 | -3.44 | -1.23 | 0.10 | 1.87 | 2.75 |
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. 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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -4.51 | -1.87 | -0.20 | 0.96 | 2.51 | 3.52 | 5.03 | 5.92 |
| k(T): | -30.44 | -21.32 | -15.76 | -12.01 | -7.22 | -4.26 | -0.16 | 2.03 |
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.
Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -6.18 | -3.12 | -1.20 | 0.13 | 1.88 | 3.01 | 4.70 | 5.67 |
| k(T): | -32.11 | -22.57 | -16.76 | -12.84 | -7.84 | -4.76 | -0.49 | 1.78 |
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.
Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -8.04 | -4.52 | -2.32 | -0.81 | 1.18 | 2.46 | 4.32 | 5.39 |
| k(T): | -33.97 | -23.97 | -17.88 | -13.77 | -8.54 | -5.32 | -0.86 | 1.50 |
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.
Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -4.55 | -1.90 | -0.23 | 0.94 | 2.49 | 3.50 | 5.02 | 5.92 |
| k(T): | -30.48 | -21.35 | -15.79 | -12.03 | -7.23 | -4.28 | -0.16 | 2.03 |
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.
Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | 3.96 | 4.60 | 5.07 | 5.43 | 5.98 | 6.39 | 7.11 | 7.60 |
| k(T): | -19.49 | -12.98 | -9.00 | -6.29 | -2.81 | -0.64 | 2.42 | 4.08 |
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 9.0""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.
Errors occurred during edge comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py aromatics-edge stable_regression_results/aromatics/chemkin/chem_edge_annotated.inp stable_regression_results/aromatics/chemkin/species_edge_dictionary.txt test/regression/aromatics/chemkin/chem_edge_annotated.inp test/regression/aromatics/chemkin/species_edge_dictionary.txt` failed. (See above for error)
aromatics Passed Observable Testing ✅
Regression test liquid_oxidation:
Reference: Execution time (DD:HH:MM:SS): 00:00:01:51
Current: Execution time (DD:HH:MM:SS): 00:00:02:09
Reference: Memory used: 909.37 MB
Current: Memory used: 913.20 MB
liquid_oxidation Failed Core Comparison ❌
Original model has 37 species.
Test model has 40 species. ❌
Original model has 239 reactions.
Test model has 261 reactions. ❌
The tested model has 3 species that the original model does not have. ❌
spc: CCH2
spc: CCC=O(190)
spc: C=O(202)
The tested model has 22 reactions that the original model does not have. ❌
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + [CH2]CCOO(93) <=> CCCCCOO(42) origin: R_Recombination
rxn: C=O(202) + C[CH2](6) <=> CCC[O](189) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCCO[O](167) <=> oxygen(1) + H2O(40) + CCC=O(190) origin: Peroxyl_Termination
rxn: oxygen(1) + CCC[O](189) <=> [O]O(13) + CCC=O(190) origin: Disproportionation
rxn: [O]O(13) + CCC[O](189) <=> OO(21) + CCC=O(190) origin: Disproportionation
rxn: CCC[O](189) + CCCC(C)O[O](20) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](189) + CCCCCO[O](37) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: CCC[O](189) + CCC(CC)O[O](35) <=> CCC=O(190) + CCC(CC)OO(38) origin: Disproportionation
rxn: CCC[O](189) + CC(CC(C)OO)O[O](90) <=> CCC=O(190) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CCC[O](189) + CC[CH]CC(7) <=> CCC=O(190) + pentane(2) origin: Disproportionation
rxn: CCC[O](189) + C[CH]CCC(11) <=> CCC=O(190) + pentane(2) origin: Disproportionation
rxn: CCC[O](189) + [CH2]CCCC(12) <=> CCC=O(190) + pentane(2) origin: Disproportionation
rxn: CCC[O](189) + C[CH]CC(C)OO(32) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](189) + C[CH]CCCOO(48) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: CCC[O](189) + CC(CCCOO)O[O](108) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](189) + CC(C[CH]COO)OO(118) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [OH](22) + CCC[O](189) <=> H2O(40) + CCC=O(190) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](189) <=> CCC=O(190) + CCC(168) origin: Disproportionation
rxn: CCC[O](189) + CCCO[O](167) <=> CCC=O(190) + CCCOO(171) origin: Disproportionation
rxn: CCC[O](189) + [CH2]CCOO(93) <=> CCC=O(190) + CCCOO(171) origin: Disproportionation
Errors occurred during core comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py liquid_oxidation-core stable_regression_results/liquid_oxidation/chemkin/chem_annotated.inp stable_regression_results/liquid_oxidation/chemkin/species_dictionary.txt test/regression/liquid_oxidation/chemkin/chem_annotated.inp test/regression/liquid_oxidation/chemkin/species_dictionary.txt` failed. (See above for error)
liquid_oxidation Failed Edge Comparison ❌
Original model has 214 species.
Test model has 248 species. ❌
Original model has 1591 reactions.
Test model has 1982 reactions. ❌
The tested model has 34 species that the original model does not have. ❌
spc: H2(212)
spc: C=COC(213)
spc: CC=CO(214)
spc: CC=CO
spc: [CH2]CC=O(216)
spc: CC[C]=O(217)
spc: [CH2]O(218)
spc: CO
spc: [O]OCO(220)
spc: [CH2]OOO(221)
spc: [O]COO(222)
spc: CCC(O)OO
spc: CC[CH]OOO(224)
spc: CCC([O])OO(225)
spc: CC1COO1(226)
spc: C=COOC(227)
spc: C=COCO(228)
spc: C[CH]OCC(229)
spc: CCC1OOC1C(230)
spc: C=COOCCC(231)
spc: C=COC(O)CC(232)
spc: CC=COOCC(233)
spc: CC=COC(C)O(234)
spc: CC1CCO1(235)
spc: CC1COC1(236)
spc: C=CCOC(237)
spc: C=CCCO(238)
spc: C1COO1(239)
spc: [CH2]OCC(240)
spc: CCC1COO1(241)
spc: CC=COOC(242)
spc: CC=COCO(243)
spc: CC[CH]OCC(244)
spc: COO
The original model has 4 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> [OH](22) + CCCC(C)=O(30) origin: intra_H_migration
rxn: C[CH]CCCOO(48) <=> [OH](22) + CCCCC=O(45) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration
The tested model has 395 reactions that the original model does not have. ❌
rxn: CCC[O](189) + CC[CH]CC(7) <=> CCC=O(190) + pentane(2) origin: Disproportionation
rxn: CCC[O](189) + C[CH]CCC(11) <=> CCC=O(190) + pentane(2) origin: Disproportionation
rxn: CCC[O](189) + [CH2]CCCC(12) <=> CCC=O(190) + pentane(2) origin: Disproportionation
rxn: CCC[O](189) + C[CH]CC(C)OO(32) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](189) + C[CH]CCCOO(48) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: CCC[O](189) + CC(CCCOO)O[O](108) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](189) + CC(C[CH]COO)OO(118) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [OH](22) + CCC[O](189) <=> H2O(40) + CCC=O(190) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](189) <=> CCC=O(190) + CCC(168) origin: Disproportionation
rxn: CCC[O](189) + CCCO[O](167) <=> CCC=O(190) + CCCOO(171) origin: Disproportionation
rxn: CCC[O](189) + [CH2]CCOO(93) <=> CCC=O(190) + CCCOO(171) origin: Disproportionation
rxn: C[CH]CC(C)OO(32) <=> CCC[C](C)OO(81) origin: intra_H_migration
rxn: CCCC[CH]OO(96) <=> C[CH]CCCOO(48) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
rxn: H2(212) + CO(160) <=> C=O(202) origin: 1,2_Insertion_CO
rxn: H(8) + [CH]=O(163) <=> C=O(202) origin: R_Recombination
rxn: H(8) + C=C(34) <=> C[CH2](6) origin: R_Addition_MultipleBond
rxn: CO(160) + CC(185) <=> CCC=O(190) origin: 1,2_Insertion_CO
rxn: CH2(S)(3) + CC=O(146) <=> CCC=O(190) origin: 1,2_Insertion_carbene
rxn: C=COC(213) <=> CCC=O(190) origin: 1,3_sigmatropic_rearrangement
rxn: CC=CO(214) <=> CCC=O(190) origin: Ketoenol
rxn: [CH3](10) + C=C[O](164) <=> CCC=O(190) origin: R_Recombination
rxn: [CH]=O(163) + C[CH2](6) <=> CCC=O(190) origin: R_Recombination
rxn: H(8) + CC=C[O](215) <=> CCC=O(190) origin: R_Recombination
rxn: H(8) + [CH2]CC=O(216) <=> CCC=O(190) origin: R_Recombination
rxn: H(8) + CC[C]=O(217) <=> CCC=O(190) origin: R_Recombination
rxn: oxygen(1) + C=O(202) <=> [O]O(13) + [CH]=O(163) origin: H_Abstraction
rxn: oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(34) origin: Disproportionation
rxn: CCO[O](179) <=> oxygen(1) + C[CH2](6) origin: R_Recombination
rxn: [O]O(13) + CC=C[O](215) <=> oxygen(1) + CCC=O(190) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC=O(216) <=> oxygen(1) + CCC=O(190) origin: H_Abstraction
rxn: oxygen(1) + CCC=O(190) <=> [O]O(13) + CC[C]=O(217) origin: H_Abstraction
rxn: [CH2]O(218) + CC[CH]CC(7) <=> C=O(202) + pentane(2) origin: Disproportionation
rxn: C[O](219) + CC[CH]CC(7) <=> C=O(202) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CCC(11) <=> C=O(202) + pentane(2) origin: Disproportionation
rxn: C[O](219) + C[CH]CCC(11) <=> C=O(202) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCCC(12) <=> C=O(202) + pentane(2) origin: Disproportionation
rxn: C[O](219) + [CH2]CCCC(12) <=> C=O(202) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + pentane(2) <=> CC(185) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(185) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(185) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC[CH]O(203) + CC[CH]CC(7) <=> CCC=O(190) + pentane(2) origin: Disproportionation
rxn: CC[CH]O(203) + C[CH]CCC(11) <=> CCC=O(190) + pentane(2) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]CCCC(12) <=> CCC=O(190) + pentane(2) origin: Disproportionation
rxn: oxygen(1) + [CH2]O(218) <=> [O]O(13) + C=O(202) origin: Disproportionation
rxn: oxygen(1) + C[O](219) <=> [O]O(13) + C=O(202) origin: Disproportionation
rxn: [O]OCO(220) <=> [O]O(13) + C=O(202) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + C=O(202) <=> OO(21) + [CH]=O(163) origin: H_Abstraction
rxn: [O]O(13) + C=O(202) <=> [CH2]OOO(221) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=O(202) <=> [O]COO(222) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C[CH2](6) <=> OO(21) + C=C(34) origin: Disproportionation
rxn: oxygen(1) + CC(185) <=> [O]O(13) + C[CH2](6) origin: H_Abstraction
rxn: [O]O(13) + C[CH2](6) <=> CCOO(208) origin: R_Recombination
rxn: oxygen(1) + CC[CH]O(203) <=> [O]O(13) + CCC=O(190) origin: Disproportionation
rxn: CCC(O)O[O](223) <=> [O]O(13) + CCC=O(190) origin: HO2_Elimination_from_PeroxyRadical
rxn: OO(21) + CC=C[O](215) <=> [O]O(13) + CCC=O(190) origin: H_Abstraction
rxn: OO(21) + [CH2]CC=O(216) <=> [O]O(13) + CCC=O(190) origin: H_Abstraction
rxn: OO(21) + CC[C]=O(217) <=> [O]O(13) + CCC=O(190) origin: H_Abstraction
rxn: [O]O(13) + CCC=O(190) <=> CC[CH]OOO(224) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCC=O(190) <=> CCC([O])OO(225) origin: R_Addition_MultipleBond
rxn: CCC=O(190) + C[CH]CCC(11) <=> CC=C[O](215) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(216) + pentane(2) <=> CCC=O(190) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC=O(190) + C[CH]CCC(11) <=> CC[C]=O(217) + pentane(2) origin: H_Abstraction
rxn: CCC=O(190) + CC[CH]CC(7) <=> CC=C[O](215) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(216) + pentane(2) <=> CCC=O(190) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC=O(190) + CC[CH]CC(7) <=> CC[C]=O(217) + pentane(2) origin: H_Abstraction
rxn: C=O(202) + CCCC(C)O[O](20) <=> [CH]=O(163) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)O[O](20) <=> C=C(34) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC=C[O](215) + CCCC(C)OO(24) <=> CCC=O(190) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC=O(216) + CCCC(C)OO(24) <=> CCC=O(190) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC[C]=O(217) + CCCC(C)OO(24) <=> CCC=O(190) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCC=O(190) + [CH2]CCCC(12) <=> CC=C[O](215) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(216) + pentane(2) <=> CCC=O(190) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC=O(190) + [CH2]CCCC(12) <=> CC[C]=O(217) + pentane(2) origin: H_Abstraction
rxn: C=O(202) + CCCCCO[O](37) <=> [CH]=O(163) + CCCCCOO(42) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCO[O](37) <=> C=C(34) + CCCCCOO(42) origin: Disproportionation
rxn: CC=C[O](215) + CCCCCOO(42) <=> CCC=O(190) + CCCCCO[O](37) origin: H_Abstraction
rxn: [CH2]CC=O(216) + CCCCCOO(42) <=> CCC=O(190) + CCCCCO[O](37) origin: H_Abstraction
rxn: CC[C]=O(217) + CCCCCOO(42) <=> CCC=O(190) + CCCCCO[O](37) origin: H_Abstraction
rxn: [CH2]O(218) + C[CH]C=CC(54) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: C[O](219) + C[CH]C=CC(54) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC=CC(55) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: C[O](219) + [CH2]CC=CC(55) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C=CCC(57) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: C[O](219) + [CH2]C=CCC(57) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]O(218) + CC=[C]CC(58) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: C[O](219) + CC=[C]CC(58) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]O(218) + C[C]=CCC(59) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: C[O](219) + C[C]=CCC(59) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=O(163) + C[CH]CCC(11) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=O(163) + CC[CH]CC(7) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: CC(185) + C[CH]C=CC(54) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction
rxn: CC(185) + [CH2]CC=CC(55) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction
rxn: CC(185) + [CH2]C=CCC(57) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction
rxn: C[CH2](6) + CC=CCC(16) <=> CC(185) + CC=[C]CC(58) origin: H_Abstraction
rxn: C[CH2](6) + CC=CCC(16) <=> CC(185) + C[C]=CCC(59) origin: H_Abstraction
rxn: CC[CH]O(203) + C[CH]C=CC(54) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](189) + C[CH]C=CC(54) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]CC=CC(55) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](189) + [CH2]CC=CC(55) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]C=CCC(57) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](189) + [CH2]C=CCC(57) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]O(203) + CC=[C]CC(58) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](189) + CC=[C]CC(58) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]O(203) + C[C]=CCC(59) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](189) + C[C]=CCC(59) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CC=C[O](215) + C[CH]CCC(11) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=O(216) + C[CH]CCC(11) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CC[C]=O(217) + C[CH]CCC(11) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CC=C[O](215) + CC[CH]CC(7) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=O(216) + CC[CH]CC(7) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: CC[C]=O(217) + CC[CH]CC(7) <=> CCC=O(190) + CC=CCC(16) origin: Disproportionation
rxn: C=O(202) + CCC(CC)O[O](35) <=> [CH]=O(163) + CCC(CC)OO(38) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)O[O](35) <=> C=C(34) + CCC(CC)OO(38) origin: Disproportionation
rxn: CC=C[O](215) + CCC(CC)OO(38) <=> CCC=O(190) + CCC(CC)O[O](35) origin: H_Abstraction
rxn: [CH2]CC=O(216) + CCC(CC)OO(38) <=> CCC=O(190) + CCC(CC)O[O](35) origin: H_Abstraction
rxn: CC[C]=O(217) + CCC(CC)OO(38) <=> CCC=O(190) + CCC(CC)O[O](35) origin: H_Abstraction
rxn: [CH2]O(218) + CCC(CC)O[O](35) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: C[O](219) + CCC(CC)O[O](35) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: [CH2]O(218) + CC[C](CC)OO(76) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: C[O](219) + CC[C](CC)OO(76) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C(CC)OO(63) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: C[O](219) + C[CH]C(CC)OO(63) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC(CC)OO(64) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: C[O](219) + [CH2]CC(CC)OO(64) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: CC(185) + CCC(CC)O[O](35) <=> C[CH2](6) + CCC(CC)OO(38) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(38) <=> CC(185) + CC[C](CC)OO(76) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(38) <=> CC(185) + C[CH]C(CC)OO(63) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(38) <=> CC(185) + [CH2]CC(CC)OO(64) origin: H_Abstraction
rxn: CC[CH]O(203) + CCC(CC)O[O](35) <=> CCC=O(190) + CCC(CC)OO(38) origin: Disproportionation
rxn: CC[CH]O(203) + CC[C](CC)OO(76) <=> CCC=O(190) + CCC(CC)OO(38) origin: Disproportionation
rxn: CCC[O](189) + CC[C](CC)OO(76) <=> CCC=O(190) + CCC(CC)OO(38) origin: Disproportionation
rxn: CC[CH]O(203) + C[CH]C(CC)OO(63) <=> CCC=O(190) + CCC(CC)OO(38) origin: Disproportionation
rxn: CCC[O](189) + C[CH]C(CC)OO(63) <=> CCC=O(190) + CCC(CC)OO(38) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]CC(CC)OO(64) <=> CCC=O(190) + CCC(CC)OO(38) origin: Disproportionation
rxn: CCC[O](189) + [CH2]CC(CC)OO(64) <=> CCC=O(190) + CCC(CC)OO(38) origin: Disproportionation
rxn: [CH2]O(218) + CCCC(C)O[O](20) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CCCC(C)O[O](20) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CCC[C](C)OO(81) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CCC[C](C)OO(81) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]C(C)OO(30) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CC[CH]C(C)OO(30) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CC(C)OO(32) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + C[CH]CC(C)OO(32) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CCC)OO(31) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CCC)OO(31) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCC(C)OO(33) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + [CH2]CCC(C)OO(33) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(185) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(185) + CCC[C](C)OO(81) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(185) + CC[CH]C(C)OO(30) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(185) + C[CH]CC(C)OO(32) origin: H_Abstraction
rxn: CC(185) + [CH2]C(CCC)OO(31) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(185) + [CH2]CCC(C)OO(33) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]O(203) + CCCC(C)O[O](20) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(203) + CCC[C](C)OO(81) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](189) + CCC[C](C)OO(81) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(203) + CC[CH]C(C)OO(30) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](189) + CC[CH]C(C)OO(30) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(203) + C[CH]CC(C)OO(32) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]C(CCC)OO(31) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](189) + [CH2]C(CCC)OO(31) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]CCC(C)OO(33) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](189) + [CH2]CCC(C)OO(33) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC=O(190) + C[CH]CC(C)OO(32) <=> CC=C[O](215) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC=O(216) + CCCC(C)OO(24) <=> CCC=O(190) + C[CH]CC(C)OO(32) origin: H_Abstraction
rxn: CCC=O(190) + C[CH]CC(C)OO(32) <=> CC[C]=O(217) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]O(218) + CCCCCO[O](37) <=> C=O(202) + CCCCCOO(42) origin: Disproportionation
rxn: C[O](219) + CCCCCO[O](37) <=> C=O(202) + CCCCCOO(42) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]CCOO(47) <=> C=O(202) + CCCCCOO(42) origin: Disproportionation
rxn: C[O](219) + CC[CH]CCOO(47) <=> C=O(202) + CCCCCOO(42) origin: Disproportionation
rxn: [CH2]O(218) + CCC[CH]COO(46) <=> C=O(202) + CCCCCOO(42) origin: Disproportionation
rxn: C[O](219) + CCC[CH]COO(46) <=> C=O(202) + CCCCCOO(42) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CCCOO(48) <=> C=O(202) + CCCCCOO(42) origin: Disproportionation
rxn: C[O](219) + C[CH]CCCOO(48) <=> C=O(202) + CCCCCOO(42) origin: Disproportionation
rxn: [CH2]O(218) + CCCC[CH]OO(96) <=> C=O(202) + CCCCCOO(42) origin: Disproportionation
rxn: C[O](219) + CCCC[CH]OO(96) <=> C=O(202) + CCCCCOO(42) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCCCOO(49) <=> C=O(202) + CCCCCOO(42) origin: Disproportionation
rxn: C[O](219) + [CH2]CCCCOO(49) <=> C=O(202) + CCCCCOO(42) origin: Disproportionation
rxn: CC(185) + CCCCCO[O](37) <=> C[CH2](6) + CCCCCOO(42) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(42) <=> CC(185) + CC[CH]CCOO(47) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(42) <=> CC(185) + CCC[CH]COO(46) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(42) <=> CC(185) + C[CH]CCCOO(48) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(42) <=> CC(185) + CCCC[CH]OO(96) origin: H_Abstraction
rxn: CC(185) + [CH2]CCCCOO(49) <=> C[CH2](6) + CCCCCOO(42) origin: H_Abstraction
rxn: CC[CH]O(203) + CCCCCO[O](37) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: CC[CH]O(203) + CC[CH]CCOO(47) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: CCC[O](189) + CC[CH]CCOO(47) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: CC[CH]O(203) + CCC[CH]COO(46) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: CCC[O](189) + CCC[CH]COO(46) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: CC[CH]O(203) + C[CH]CCCOO(48) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: CC[CH]O(203) + CCCC[CH]OO(96) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: CCC[O](189) + CCCC[CH]OO(96) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]CCCCOO(49) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: CCC[O](189) + [CH2]CCCCOO(49) <=> CCC=O(190) + CCCCCOO(42) origin: Disproportionation
rxn: [CH]=O(163) + CC(CC(C)OO)OO(109) <=> C=O(202) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)O[O](90) <=> C=C(34) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CC=C[O](215) + CC(CC(C)OO)OO(109) <=> CCC=O(190) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: [CH2]CC=O(216) + CC(CC(C)OO)OO(109) <=> CCC=O(190) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: CC[C]=O(217) + CC(CC(C)OO)OO(109) <=> CCC=O(190) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: [CH2]O(218) + CC(CC(C)OO)O[O](90) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: C[O](219) + CC(CC(C)OO)O[O](90) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: [CH2]O(218) + C[C](CC(C)OO)OO(113) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: C[O](219) + C[C](CC(C)OO)OO(113) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: [CH2]O(218) + CC([CH]C(C)OO)OO(106) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: C[O](219) + CC([CH]C(C)OO)OO(106) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CC(C)OO)OO(107) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CC(C)OO)OO(107) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CC(185) + CC(CC(C)OO)O[O](90) <=> C[CH2](6) + CC(CC(C)OO)OO(109) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)OO(109) <=> CC(185) + C[C](CC(C)OO)OO(113) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)OO(109) <=> CC(185) + CC([CH]C(C)OO)OO(106) origin: H_Abstraction
rxn: CC(185) + [CH2]C(CC(C)OO)OO(107) <=> C[CH2](6) + CC(CC(C)OO)OO(109) origin: H_Abstraction
rxn: CC[CH]O(203) + CC(CC(C)OO)O[O](90) <=> CCC=O(190) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CC[CH]O(203) + C[C](CC(C)OO)OO(113) <=> CCC=O(190) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CCC[O](189) + C[C](CC(C)OO)OO(113) <=> CCC=O(190) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CC[CH]O(203) + CC([CH]C(C)OO)OO(106) <=> CCC=O(190) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CCC[O](189) + CC([CH]C(C)OO)OO(106) <=> CCC=O(190) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]C(CC(C)OO)OO(107) <=> CCC=O(190) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CCC[O](189) + [CH2]C(CC(C)OO)OO(107) <=> CCC=O(190) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: C=O(202) + CC(CCCOO)O[O](108) <=> [CH]=O(163) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: C[CH2](6) + CC(CCCOO)O[O](108) <=> C=C(34) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC=C[O](215) + CC(CCCOO)OO(121) <=> CCC=O(190) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: [CH2]CC=O(216) + CC(CCCOO)OO(121) <=> CCC=O(190) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CC[C]=O(217) + CC(CCCOO)OO(121) <=> CCC=O(190) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: [CH2]O(218) + CC(CCCO[O])OO(120) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + CC(CCCO[O])OO(120) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + CC(CCCOO)O[O](108) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + CC(CCCOO)O[O](108) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + C[C](CCCOO)OO(132) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + C[C](CCCOO)OO(132) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + CC([CH]CCOO)OO(116) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + CC([CH]CCOO)OO(116) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + CC(C[CH]COO)OO(118) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + CC(C[CH]COO)OO(118) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + CC(CC[CH]OO)OO(133) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + CC(CC[CH]OO)OO(133) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CCCOO)OO(117) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CCCOO)OO(117) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC(185) + CC(CCCO[O])OO(120) <=> C[CH2](6) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(185) + CC(CCCOO)O[O](108) <=> C[CH2](6) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: C[CH2](6) + CC(CCCOO)OO(121) <=> CC(185) + C[C](CCCOO)OO(132) origin: H_Abstraction
rxn: C[CH2](6) + CC(CCCOO)OO(121) <=> CC(185) + CC([CH]CCOO)OO(116) origin: H_Abstraction
rxn: C[CH2](6) + CC(CCCOO)OO(121) <=> CC(185) + CC(C[CH]COO)OO(118) origin: H_Abstraction
rxn: C[CH2](6) + CC(CCCOO)OO(121) <=> CC(185) + CC(CC[CH]OO)OO(133) origin: H_Abstraction
rxn: CC(185) + [CH2]C(CCCOO)OO(117) <=> C[CH2](6) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC[CH]O(203) + CC(CCCO[O])OO(120) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](189) + CC(CCCO[O])OO(120) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]O(203) + CC(CCCOO)O[O](108) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]O(203) + C[C](CCCOO)OO(132) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](189) + C[C](CCCOO)OO(132) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]O(203) + CC([CH]CCOO)OO(116) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](189) + CC([CH]CCOO)OO(116) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]O(203) + CC(C[CH]COO)OO(118) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]O(203) + CC(CC[CH]OO)OO(133) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](189) + CC(CC[CH]OO)OO(133) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]C(CCCOO)OO(117) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](189) + [CH2]C(CCCOO)OO(117) <=> CCC=O(190) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [O]O(13) + [CH2]O(218) <=> OO(21) + C=O(202) origin: Disproportionation
rxn: [O]O(13) + C[O](219) <=> OO(21) + C=O(202) origin: Disproportionation
rxn: [O]O(13) + CC(185) <=> OO(21) + C[CH2](6) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]O(203) <=> OO(21) + CCC=O(190) origin: Disproportionation
rxn: [OH](22) + [CH2]O(218) <=> H2O(40) + C=O(202) origin: Disproportionation
rxn: [OH](22) + C[O](219) <=> H2O(40) + C=O(202) origin: Disproportionation
rxn: [OH](22) + CC(185) <=> H2O(40) + C[CH2](6) origin: H_Abstraction
rxn: [OH](22) + CC[CH]O(203) <=> H2O(40) + CCC=O(190) origin: Disproportionation
rxn: CCC=O(190) + [CH2]CCC(C)O(151) <=> CC=C[O](215) + CCCC(C)O(43) origin: H_Abstraction
rxn: [CH2]CC=O(216) + CCCC(C)O(43) <=> CCC=O(190) + [CH2]CCC(C)O(151) origin: H_Abstraction
rxn: CCC=O(190) + [CH2]CCC(C)O(151) <=> CC[C]=O(217) + CCCC(C)O(43) origin: H_Abstraction
rxn: C=O(202) + CC=O(146) <=> CC1COO1(226) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + C=C[O](164) <=> C=O(202) + CC=O(146) origin: Disproportionation
rxn: C[O](219) + C=C[O](164) <=> C=O(202) + CC=O(146) origin: Disproportionation
rxn: [CH2]O(218) + C[C]=O(165) <=> C=O(202) + CC=O(146) origin: Disproportionation
rxn: C[O](219) + C[C]=O(165) <=> C=O(202) + CC=O(146) origin: Disproportionation
rxn: [CH]=O(163) + C[CH]O(169) <=> C=O(202) + CC=O(146) origin: Disproportionation
rxn: [CH]=O(163) + CC[O](170) <=> C=O(202) + CC=O(146) origin: Disproportionation
rxn: C=COOC(227) <=> C=O(202) + CC=O(146) origin: Retroene
rxn: C=COCO(228) <=> C=O(202) + CC=O(146) origin: Retroene
rxn: CC=O(146) + C[CH2](6) <=> C=C[O](164) + CC(185) origin: H_Abstraction
rxn: C[C]=O(165) + CC(185) <=> CC=O(146) + C[CH2](6) origin: H_Abstraction
rxn: CC=O(146) + C[CH2](6) <=> C[CH]OCC(229) origin: R_Addition_MultipleBond
rxn: CC=O(146) + C[CH2](6) <=> CCC(C)[O](145) origin: R_Addition_MultipleBond
rxn: CC=O(146) + CCC=O(190) <=> CCC1OOC1C(230) origin: 2+2_cycloaddition
rxn: C=C[O](164) + CC[CH]O(203) <=> CC=O(146) + CCC=O(190) origin: Disproportionation
rxn: C=C[O](164) + CCC[O](189) <=> CC=O(146) + CCC=O(190) origin: Disproportionation
rxn: C[C]=O(165) + CC[CH]O(203) <=> CC=O(146) + CCC=O(190) origin: Disproportionation
rxn: C[C]=O(165) + CCC[O](189) <=> CC=O(146) + CCC=O(190) origin: Disproportionation
rxn: C[CH]O(169) + CC=C[O](215) <=> CC=O(146) + CCC=O(190) origin: Disproportionation
rxn: C[CH]O(169) + [CH2]CC=O(216) <=> CC=O(146) + CCC=O(190) origin: Disproportionation
rxn: C[CH]O(169) + CC[C]=O(217) <=> CC=O(146) + CCC=O(190) origin: Disproportionation
rxn: CC[O](170) + CC=C[O](215) <=> CC=O(146) + CCC=O(190) origin: Disproportionation
rxn: CC[O](170) + [CH2]CC=O(216) <=> CC=O(146) + CCC=O(190) origin: Disproportionation
rxn: CC[O](170) + CC[C]=O(217) <=> CC=O(146) + CCC=O(190) origin: Disproportionation
rxn: C=COOCCC(231) <=> CC=O(146) + CCC=O(190) origin: Retroene
rxn: C=COC(O)CC(232) <=> CC=O(146) + CCC=O(190) origin: Retroene
rxn: CC=COOCC(233) <=> CC=O(146) + CCC=O(190) origin: Retroene
rxn: CC=COC(C)O(234) <=> CC=O(146) + CCC=O(190) origin: Retroene
rxn: C=O(202) + C=CC(18) <=> CC1CCO1(235) origin: 2+2_cycloaddition
rxn: C=O(202) + C=CC(18) <=> CC1COC1(236) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + [CH2]C=C(181) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + [CH2]C=C(181) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: [CH2]O(218) + C=[C]C(182) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + C=[C]C(182) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: [CH2]O(218) + [CH]=CC(53) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + [CH]=CC(53) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: [CH]=O(163) + [CH2]CC(5) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: [CH]=O(163) + C[CH]C(159) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: C=CCOC(237) <=> C=O(202) + C=CC(18) origin: Retroene
rxn: C=CCCO(238) <=> C=O(202) + C=CC(18) origin: Retroene
rxn: CC(185) + [CH2]C=C(181) <=> C[CH2](6) + C=CC(18) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> CC(185) + C=[C]C(182) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> CC(185) + [CH]=CC(53) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> [CH2]C(C)CC(15) origin: R_Addition_MultipleBond
rxn: [CH2]C=C(181) + CC[CH]O(203) <=> C=CC(18) + CCC=O(190) origin: Disproportionation
rxn: [CH2]C=C(181) + CCC[O](189) <=> C=CC(18) + CCC=O(190) origin: Disproportionation
rxn: C=[C]C(182) + CC[CH]O(203) <=> C=CC(18) + CCC=O(190) origin: Disproportionation
rxn: C=[C]C(182) + CCC[O](189) <=> C=CC(18) + CCC=O(190) origin: Disproportionation
rxn: [CH]=CC(53) + CC[CH]O(203) <=> C=CC(18) + CCC=O(190) origin: Disproportionation
rxn: [CH]=CC(53) + CCC[O](189) <=> C=CC(18) + CCC=O(190) origin: Disproportionation
rxn: CC=C[O](215) + [CH2]CC(5) <=> C=CC(18) + CCC=O(190) origin: Disproportionation
rxn: [CH2]CC=O(216) + [CH2]CC(5) <=> C=CC(18) + CCC=O(190) origin: Disproportionation
rxn: CC[C]=O(217) + [CH2]CC(5) <=> C=CC(18) + CCC=O(190) origin: Disproportionation
rxn: CC=C[O](215) + C[CH]C(159) <=> C=CC(18) + CCC=O(190) origin: Disproportionation
rxn: [CH2]CC=O(216) + C[CH]C(159) <=> C=CC(18) + CCC=O(190) origin: Disproportionation
rxn: CC[C]=O(217) + C[CH]C(159) <=> C=CC(18) + CCC=O(190) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C(159) <=> C=O(202) + CCC(168) origin: Disproportionation
rxn: C[O](219) + C[CH]C(159) <=> C=O(202) + CCC(168) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC(5) <=> C=O(202) + CCC(168) origin: Disproportionation
rxn: C[O](219) + [CH2]CC(5) <=> C=O(202) + CCC(168) origin: Disproportionation
rxn: CC(185) + C[CH]C(159) <=> C[CH2](6) + CCC(168) origin: H_Abstraction
rxn: C[CH2](6) + CCC(168) <=> CC(185) + [CH2]CC(5) origin: H_Abstraction
rxn: C[CH]C(159) + CC[CH]O(203) <=> CCC=O(190) + CCC(168) origin: Disproportionation
rxn: C[CH]C(159) + CCC[O](189) <=> CCC=O(190) + CCC(168) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]O(203) <=> CCC=O(190) + CCC(168) origin: Disproportionation
rxn: CC=C[O](215) + CCCOO(171) <=> CCC=O(190) + CCCO[O](167) origin: H_Abstraction
rxn: [CH2]CC=O(216) + CCCOO(171) <=> CCC=O(190) + CCCO[O](167) origin: H_Abstraction
rxn: CC[C]=O(217) + CCCOO(171) <=> CCC=O(190) + CCCO[O](167) origin: H_Abstraction
rxn: [CH2]O(218) + CCCO[O](167) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: C[O](219) + CCCO[O](167) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]COO(186) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: C[O](219) + C[CH]COO(186) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]OO(75) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: C[O](219) + CC[CH]OO(75) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCOO(93) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: C[O](219) + [CH2]CCOO(93) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: CC(185) + CCCO[O](167) <=> C[CH2](6) + CCCOO(171) origin: H_Abstraction
rxn: C[CH2](6) + CCCOO(171) <=> CC(185) + C[CH]COO(186) origin: H_Abstraction
rxn: C[CH2](6) + CCCOO(171) <=> CC(185) + CC[CH]OO(75) origin: H_Abstraction
rxn: CC(185) + [CH2]CCOO(93) <=> C[CH2](6) + CCCOO(171) origin: H_Abstraction
rxn: CC[CH]O(203) + CCCO[O](167) <=> CCC=O(190) + CCCOO(171) origin: Disproportionation
rxn: CC[CH]O(203) + C[CH]COO(186) <=> CCC=O(190) + CCCOO(171) origin: Disproportionation
rxn: CCC[O](189) + C[CH]COO(186) <=> CCC=O(190) + CCCOO(171) origin: Disproportionation
rxn: CC[CH]O(203) + CC[CH]OO(75) <=> CCC=O(190) + CCCOO(171) origin: Disproportionation
rxn: CCC[O](189) + CC[CH]OO(75) <=> CCC=O(190) + CCCOO(171) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]CCOO(93) <=> CCC=O(190) + CCCOO(171) origin: Disproportionation
rxn: C=O(202) + C=O(202) <=> C1COO1(239) origin: 2+2_cycloaddition
rxn: [CH]=O(163) + [CH2]O(218) <=> C=O(202) + C=O(202) origin: Disproportionation
rxn: [CH]=O(163) + C[O](219) <=> C=O(202) + C=O(202) origin: Disproportionation
rxn: [CH]=O(163) + CC(185) <=> C=O(202) + C[CH2](6) origin: H_Abstraction
rxn: C=O(202) + C[CH2](6) <=> [CH2]OCC(240) origin: R_Addition_MultipleBond
rxn: C=O(202) + CCC=O(190) <=> CCC1COO1(241) origin: 2+2_cycloaddition
rxn: [CH]=O(163) + CC[CH]O(203) <=> C=O(202) + CCC=O(190) origin: Disproportionation
rxn: [CH]=O(163) + CCC[O](189) <=> C=O(202) + CCC=O(190) origin: Disproportionation
rxn: [CH2]O(218) + CC=C[O](215) <=> C=O(202) + CCC=O(190) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC=O(216) <=> C=O(202) + CCC=O(190) origin: Disproportionation
rxn: [CH2]O(218) + CC[C]=O(217) <=> C=O(202) + CCC=O(190) origin: Disproportionation
rxn: C[O](219) + CC=C[O](215) <=> C=O(202) + CCC=O(190) origin: Disproportionation
rxn: C[O](219) + [CH2]CC=O(216) <=> C=O(202) + CCC=O(190) origin: Disproportionation
rxn: C[O](219) + CC[C]=O(217) <=> C=O(202) + CCC=O(190) origin: Disproportionation
rxn: CC=COOC(242) <=> C=O(202) + CCC=O(190) origin: Retroene
rxn: CC=COCO(243) <=> C=O(202) + CCC=O(190) origin: Retroene
rxn: C[CH2](6) + C[CH2](6) <=> C=C(34) + CC(185) origin: Disproportionation
rxn: C[CH2](6) + C[CH2](6) <=> CCCC(4) origin: R_Recombination
rxn: C[CH2](6) + CCC=O(190) <=> CC(185) + CC=C[O](215) origin: H_Abstraction
rxn: CC(185) + [CH2]CC=O(216) <=> C[CH2](6) + CCC=O(190) origin: H_Abstraction
rxn: CC(185) + CC[C]=O(217) <=> C[CH2](6) + CCC=O(190) origin: H_Abstraction
rxn: C[CH2](6) + CCC=O(190) <=> CC[CH]OCC(244) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + CCC=O(190) <=> CCC([O])CC(69) origin: R_Addition_MultipleBond
rxn: CC=C[O](215) + CC[CH]O(203) <=> CCC=O(190) + CCC=O(190) origin: Disproportionation
rxn: CC=C[O](215) + CCC[O](189) <=> CCC=O(190) + CCC=O(190) origin: Disproportionation
rxn: [CH2]CC=O(216) + CC[CH]O(203) <=> CCC=O(190) + CCC=O(190) origin: Disproportionation
rxn: [CH2]CC=O(216) + CCC[O](189) <=> CCC=O(190) + CCC=O(190) origin: Disproportionation
rxn: CC[C]=O(217) + CC[CH]O(203) <=> CCC=O(190) + CCC=O(190) origin: Disproportionation
rxn: CC[C]=O(217) + CCC[O](189) <=> CCC=O(190) + CCC=O(190) origin: Disproportionation
rxn: CO[O](245) + CCC(CC)OO[O](73) <=> oxygen(1) + C=O(202) + CCC(CC)OO(38) origin: Peroxyl_Termination
rxn: CCCO[O](167) + CCC(CC)OO[O](73) <=> oxygen(1) + CCC=O(190) + CCC(CC)OO(38) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCC(C)OO[O](44) <=> oxygen(1) + C=O(202) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCCO[O](167) + CCCC(C)OO[O](44) <=> oxygen(1) + CCC=O(190) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCCCOO[O](72) <=> oxygen(1) + C=O(202) + CCCCCOO(42) origin: Peroxyl_Termination
rxn: CCCO[O](167) + CCCCCOO[O](72) <=> oxygen(1) + CCC=O(190) + CCCCCOO(42) origin: Peroxyl_Termination
rxn: [O]OO(153) + CO[O](245) <=> oxygen(1) + OO(21) + C=O(202) origin: Peroxyl_Termination
rxn: [O]OO(153) + CCCO[O](167) <=> oxygen(1) + OO(21) + CCC=O(190) origin: Peroxyl_Termination
rxn: [O]O(13) + CO[O](245) <=> oxygen(1) + H2O(40) + C=O(202) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCOO[O](200) <=> oxygen(1) + C=O(202) + CCCOO(171) origin: Peroxyl_Termination
rxn: CCCO[O](167) + CCCOO[O](200) <=> oxygen(1) + CCC=O(190) + CCCOO(171) origin: Peroxyl_Termination
Errors occurred during edge comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py liquid_oxidation-edge stable_regression_results/liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)
liquid_oxidation Passed Observable Testing ✅
Regression test nitrogen:
Reference: Execution time (DD:HH:MM:SS): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:01:01
Reference: Memory used: 915.02 MB
Current: Memory used: 916.61 MB
nitrogen Passed Core Comparison ✅
Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅
nitrogen Failed Edge Comparison ❌
Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅
Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1
| Hf(300K) | S(300K) | Cp(300K) | Cp(400K) | Cp(500K) | Cp(600K) | Cp(800K) | Cp(1000K) | Cp(1500K) |
|---|---|---|---|---|---|---|---|---|
| 141.64 | 58.66 | 12.26 | 12.27 | 12.09 | 11.96 | 12.26 | 12.72 | 12.15 |
| 116.46 | 53.90 | 11.62 | 12.71 | 13.49 | 13.96 | 14.14 | 13.85 | 13.58 |
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)
Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | -66.25 | -46.19 | -34.19 | -26.21 | -16.28 | -10.36 | -2.54 | 1.31 |
| k(T): | -49.54 | -33.65 | -24.16 | -17.85 | -10.01 | -5.35 | 0.80 | 3.82 |
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.""")
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 in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.
Errors occurred during edge comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py nitrogen-edge stable_regression_results/nitrogen/chemkin/chem_edge_annotated.inp stable_regression_results/nitrogen/chemkin/species_edge_dictionary.txt test/regression/nitrogen/chemkin/chem_edge_annotated.inp test/regression/nitrogen/chemkin/species_edge_dictionary.txt` failed. (See above for error)
nitrogen Passed Observable Testing ✅
Regression test oxidation:
Reference: Execution time (DD:HH:MM:SS): 00:00:01:31
Current: Execution time (DD:HH:MM:SS): 00:00:02:05
Reference: Memory used: 795.43 MB
Current: Memory used: 795.37 MB
oxidation Failed Core Comparison ❌
Original model has 59 species.
Test model has 63 species. ❌
Original model has 694 reactions.
Test model has 771 reactions. ❌
The tested model has 4 species that the original model does not have. ❌
spc: OCHCH2CH2O(135)
spc: OCHCH2CH2OOH(156)
spc: OOCCCOO(158)
spc: [O]CCCOO(233)
The tested model has 77 reactions that the original model does not have. ❌
rxn: H(3) + OOCCCOO(158) <=> H2(6) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: OH(5) + OOCCCOO(158) <=> H2O(7) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: HO2(10) + HOOCH2CH2CH2OO(155) <=> O2(2) + OOCCCOO(158) origin: H_Abstraction
rxn: H2O2(11) + HOOCH2CH2CH2OO(155) <=> HO2(10) + OOCCCOO(158) origin: H_Abstraction
rxn: CH2O(18) + HOOCH2CH2CH2OO(155) <=> HCO(14) + OOCCCOO(158) origin: H_Abstraction
rxn: CH2(17) + OOCCCOO(158) <=> CH3(19) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: HCCO(32) + OOCCCOO(158) <=> CH2CO(25) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: C2H3(26) + OOCCCOO(158) <=> C2H4(27) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: CH4(28) + HOOCH2CH2CH2OO(155) <=> CH3(19) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3O(24) + OOCCCOO(158) <=> CH3OH(31) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: CH2OH(30) + OOCCCOO(158) <=> CH3OH(31) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: CH2CHO(34) + OOCCCOO(158) <=> CH3CHO(35) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: CH3CO(33) + OOCCCOO(158) <=> CH3CHO(35) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: C2H6(36) + HOOCH2CH2CH2OO(155) <=> C2H5(29) + OOCCCOO(158) origin: H_Abstraction
rxn: ipropyl(37) + OOCCCOO(158) <=> HOOCH2CH2CH2OO(155) + propane(1) origin: H_Abstraction
rxn: npropyl(38) + OOCCCOO(158) <=> HOOCH2CH2CH2OO(155) + propane(1) origin: H_Abstraction
rxn: ipropyl(37) + HOOCH2CH2CH2OO(155) <=> C3H6(41) + OOCCCOO(158) origin: Disproportionation
rxn: HOOCH2CH2CH2OO(155) + ipropylooh(54) <=> ipropylperoxy(47) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3OOH(63) + HOOCH2CH2CH2OO(155) <=> CH3OO(44) + OOCCCOO(158) origin: H_Abstraction
rxn: npropyl(38) + HOOCH2CH2CH2OO(155) <=> C3H6(41) + OOCCCOO(158) origin: Disproportionation
rxn: HOOCH2CH2CH2OO(155) + npropylooh(145) <=> npropylperoxy(143) + OOCCCOO(158) origin: H_Abstraction
rxn: QOOH_1(150) + OOCCCOO(158) <=> HOOCH2CH2CH2OO(155) + npropylooh(145) origin: H_Abstraction
rxn: C2H(20) + OOCCCOO(158) <=> C2H2(21) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: formylperoxy(102) + OOCCCOO(158) <=> OCHOOH(177) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: CH3CH2OOH(169) + HOOCH2CH2CH2OO(155) <=> CH3CH2OO(46) + OOCCCOO(158) origin: H_Abstraction
rxn: HO2(10) + QOOH_1(150) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + HOOCH2CH2CH2OO(155) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + npropylooh(145) <=> H2(6) + QOOH_1(150) origin: H_Abstraction
rxn: O(4) + C2H4(27) <=> OH(5) + C2H3(26) origin: H_Abstraction
rxn: O(4) + CH3CH2OOH(169) <=> OH(5) + CH3CH2OO(46) origin: H_Abstraction
rxn: H2O2(11) + CH2(17) <=> HO2(10) + CH3(19) origin: H_Abstraction
rxn: formyloxy(56) + HOOCH2CH2CH2OO(155) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: CH2O(18) + CH2OH(30) <=> HCO(14) + CH3OH(31) origin: H_Abstraction
rxn: CH2OH(30) + HOOCH2CH2CH2OO(155) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH3O(24) + HOOCH2CH2CH2OO(155) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH2(17) + C2H3(26) <=> CH3(19) + C2H2(21) origin: Disproportionation
rxn: CH2(17) + OCHOOH(177) <=> formylperoxy(102) + CH3(19) origin: H_Abstraction
rxn: C2H3(26) + HOOCH2CH2CH2OO(155) <=> C2H2(21) + OOCCCOO(158) origin: Disproportionation
rxn: CH2CO(25) + C2H3(26) <=> HCCO(32) + C2H4(27) origin: H_Abstraction
rxn: CH3OH(31) + HCCO(32) <=> CH2OH(30) + CH2CO(25) origin: H_Abstraction
rxn: CH3CO(33) + HOOCH2CH2CH2OO(155) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH2CHO(34) + HOOCH2CH2CH2OO(155) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: C2H5(29) + HOOCH2CH2CH2OO(155) <=> C2H4(27) + OOCCCOO(158) origin: Disproportionation
rxn: CH2OH(30) + CH3CHO(35) <=> CH3OH(31) + CH3CO(33) origin: H_Abstraction
rxn: CH3OH(31) + QOOH_1(150) <=> CH2OH(30) + npropylooh(145) origin: H_Abstraction
rxn: CH3CH2O(76) + HOOCH2CH2CH2OO(155) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: OH(5) + [O]CCCOO(233) <=> OOCCCOO(158) origin: R_Recombination
rxn: HOOCH2CH2CH2OO(155) <=> OH(5) + OCHCH2CH2OOH(156) origin: intra_H_migration
rxn: HOOCH2CH2CH2OO(155) <=> OH(5) + OCHCH2CH2OOH(156) origin: intra_H_migration
rxn: H(3) + OCHCH2CH2OOH(156) <=> [O]CCCOO(233) origin: R_Addition_MultipleBond
rxn: O2(2) + [O]CCCOO(233) <=> HO2(10) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: OH(5) + [O]CCCOO(233) <=> H2O(7) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HO2(10) + [O]CCCOO(233) <=> H2O2(11) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3(19) + [O]CCCOO(233) <=> CH4(28) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3O(24) + [O]CCCOO(233) <=> CH3OH(31) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H5(29) + [O]CCCOO(233) <=> C2H6(36) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: ipropyl(37) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + propane(1) origin: Disproportionation
rxn: ipropylperoxy(47) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + ipropylooh(54) origin: Disproportionation
rxn: CH3OO(44) + [O]CCCOO(233) <=> CH3OOH(63) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: npropyl(38) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + propane(1) origin: Disproportionation
rxn: npropylperoxy(143) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + npropylooh(145) origin: Disproportionation
rxn: QOOH_1(150) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + npropylooh(145) origin: Disproportionation
rxn: [O]CCCOO(233) + HOOCH2CH2CH2OO(155) <=> OCHCH2CH2OOH(156) + OOCCCOO(158) origin: Disproportionation
rxn: CH3CH2OO(46) + [O]CCCOO(233) <=> CH3CH2OOH(169) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: formylperoxy(102) + [O]CCCOO(233) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O(4) + [O]CCCOO(233) <=> OH(5) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: H(3) + [O]CCCOO(233) <=> H2(6) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HCO(14) + [O]CCCOO(233) <=> CH2O(18) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2(17) + [O]CCCOO(233) <=> CH3(19) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H(20) + [O]CCCOO(233) <=> C2H2(21) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HCCO(32) + [O]CCCOO(233) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H3(26) + [O]CCCOO(233) <=> C2H4(27) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2OH(30) + [O]CCCOO(233) <=> CH3OH(31) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2CHO(34) + [O]CCCOO(233) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CO(33) + [O]CCCOO(233) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2O(18) + CH2CHO(34) <=> OCHCH2CH2O(135) origin: R_Addition_MultipleBond
rxn: OH(5) + OCHCH2CH2O(135) <=> OCHCH2CH2OOH(156) origin: R_Recombination
Errors occurred during core comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py oxidation-core stable_regression_results/oxidation/chemkin/chem_annotated.inp stable_regression_results/oxidation/chemkin/species_dictionary.txt test/regression/oxidation/chemkin/chem_annotated.inp test/regression/oxidation/chemkin/species_dictionary.txt` failed. (See above for error)
oxidation Failed Edge Comparison ❌
Original model has 230 species.
Test model has 284 species. ❌
Original model has 1524 reactions.
Test model has 2050 reactions. ❌
The tested model has 54 species that the original model does not have. ❌
spc: [O]CCCOO(233)
spc: OO[CH]CCOO(234)
spc: CCOOO(235)
spc: O=CCOO(236)
spc: C=COOO(237)
spc: C=CO[C]=O(238)
spc: C=CC([O])=O(239)
spc: O=[C]OC=C=O(240)
spc: [O]C(=O)C=C=O(241)
spc: C#COO[C]=O(242)
spc: C#COC([O])=O(243)
spc: CCOO[C]=O(244)
spc: CCOC([O])=O(245)
spc: O=COC=O(246)
spc: [O]C(C=O)OO(247)
spc: CH2OCHCH2(248)
spc: allyloxy(249)
spc: HOCH2OCH2(250)
spc: HOCH2CH2O(251)
spc: [CH2]OC=C=O(252)
spc: [O]CC=C=O(253)
spc: C#COOCH2
spc: C#COCO
spc: [CH2]OOCC(256)
spc: CCOCO
spc: [CH]=COC(258)
spc: COOOC=O(259)
spc: COOOC(C)=O(260)
spc: C=[C]OCO(261)
spc: O=[C]CCO(262)
spc: C=C([O])CO(263)
spc: C[CH]OCO(264)
spc: CC([O])CO(265)
spc: O=COCO(266)
spc: [O]C(CO)OO(267)
spc: O=C=COC=O(268)
spc: [O]C(C=C=O)OO(269)
spc: C#COOC=O(270)
spc: C#COC([O])OO(271)
spc: COOCC=O(272)
spc: C=COOOC(273)
spc: O[CH]CCOO(274)
spc: OC[CH]COO(275)
spc: O=CCCO(276)
spc: [O]OCCCO(277)
spc: OCCCOO(278)
spc: OCHCH2CH2OO(279)
spc: O=C[CH]COO(280)
spc: O=CC[CH]OO(281)
spc: O=[C]CCOO(282)
spc: [O]C(O)CCOO(283)
spc: O=CCC=O(284)
spc: O=CC[CH]O(285)
spc: [O]C=CCO(286)
The tested model has 526 reactions that the original model does not have. ❌
rxn: HO2(10) + QOOH_1(150) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + HOOCH2CH2CH2OO(155) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + npropylooh(145) <=> H2(6) + QOOH_1(150) origin: H_Abstraction
rxn: O(4) + C2H4(27) <=> OH(5) + C2H3(26) origin: H_Abstraction
rxn: O(4) + CH3CH2OOH(169) <=> OH(5) + CH3CH2OO(46) origin: H_Abstraction
rxn: H2O2(11) + CH2(17) <=> HO2(10) + CH3(19) origin: H_Abstraction
rxn: formyloxy(56) + HOOCH2CH2CH2OO(155) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: CH2O(18) + CH2OH(30) <=> HCO(14) + CH3OH(31) origin: H_Abstraction
rxn: CH2OH(30) + HOOCH2CH2CH2OO(155) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH3O(24) + HOOCH2CH2CH2OO(155) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH2(17) + C2H3(26) <=> CH3(19) + C2H2(21) origin: Disproportionation
rxn: CH2(17) + OCHOOH(177) <=> formylperoxy(102) + CH3(19) origin: H_Abstraction
rxn: C2H3(26) + HOOCH2CH2CH2OO(155) <=> C2H2(21) + OOCCCOO(158) origin: Disproportionation
rxn: CH2CO(25) + C2H3(26) <=> HCCO(32) + C2H4(27) origin: H_Abstraction
rxn: CH3OH(31) + HCCO(32) <=> CH2OH(30) + CH2CO(25) origin: H_Abstraction
rxn: CH3CO(33) + HOOCH2CH2CH2OO(155) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH2CHO(34) + HOOCH2CH2CH2OO(155) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: C2H5(29) + HOOCH2CH2CH2OO(155) <=> C2H4(27) + OOCCCOO(158) origin: Disproportionation
rxn: CH2OH(30) + CH3CHO(35) <=> CH3OH(31) + CH3CO(33) origin: H_Abstraction
rxn: CH3OH(31) + QOOH_1(150) <=> CH2OH(30) + npropylooh(145) origin: H_Abstraction
rxn: CH3CH2O(76) + HOOCH2CH2CH2OO(155) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: OH(5) + [O]CCCOO(233) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + OCHCH2CH2OOH(156) <=> [O]CCCOO(233) origin: R_Addition_MultipleBond
rxn: O2(2) + [O]CCCOO(233) <=> HO2(10) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: OH(5) + [O]CCCOO(233) <=> H2O(7) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HO2(10) + [O]CCCOO(233) <=> H2O2(11) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3(19) + [O]CCCOO(233) <=> CH4(28) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3O(24) + [O]CCCOO(233) <=> CH3OH(31) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H5(29) + [O]CCCOO(233) <=> C2H6(36) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: ipropyl(37) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + propane(1) origin: Disproportionation
rxn: ipropylperoxy(47) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + ipropylooh(54) origin: Disproportionation
rxn: CH3OO(44) + [O]CCCOO(233) <=> CH3OOH(63) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: npropyl(38) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + propane(1) origin: Disproportionation
rxn: npropylperoxy(143) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + npropylooh(145) origin: Disproportionation
rxn: QOOH_1(150) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + npropylooh(145) origin: Disproportionation
rxn: [O]CCCOO(233) + HOOCH2CH2CH2OO(155) <=> OCHCH2CH2OOH(156) + OOCCCOO(158) origin: Disproportionation
rxn: CH3CH2OO(46) + [O]CCCOO(233) <=> CH3CH2OOH(169) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: formylperoxy(102) + [O]CCCOO(233) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O(4) + [O]CCCOO(233) <=> OH(5) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: H(3) + [O]CCCOO(233) <=> H2(6) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HCO(14) + [O]CCCOO(233) <=> CH2O(18) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2(17) + [O]CCCOO(233) <=> CH3(19) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H(20) + [O]CCCOO(233) <=> C2H2(21) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HCCO(32) + [O]CCCOO(233) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H3(26) + [O]CCCOO(233) <=> C2H4(27) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2OH(30) + [O]CCCOO(233) <=> CH3OH(31) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2CHO(34) + [O]CCCOO(233) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CO(33) + [O]CCCOO(233) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: OH(5) + OCHCH2CH2O(135) <=> OCHCH2CH2OOH(156) origin: R_Recombination
rxn: [CH2]OO(71) + CH2CH2OOH(53) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + HOOCH2CHCH2OOH(157) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + OO[CH]CCOO(234) <=> OOCCCOO(158) origin: R_Recombination
rxn: HO2(10) + HOOCH2CHCH2OOH(157) <=> O2(2) + OOCCCOO(158) origin: H_Abstraction
rxn: HO2(10) + OO[CH]CCOO(234) <=> O2(2) + OOCCCOO(158) origin: H_Abstraction
rxn: H(3) + npropylooh(145) <=> H2(6) + QOOH_2(120) origin: H_Abstraction
rxn: H(3) + npropylooh(145) <=> H2(6) + CC[CH]OO(159) origin: H_Abstraction
rxn: H(3) + OCHOOH(177) <=> H2(6) + O=[C]OO(191) origin: H_Abstraction
rxn: H(3) + OCHOOH(177) <=> O[CH]OO(192) origin: R_Addition_MultipleBond
rxn: H(3) + OCHOOH(177) <=> HOOCH2O(52) origin: R_Addition_MultipleBond
rxn: H(3) + CH3CH2OOH(169) <=> H2(6) + C[CH]OO(65) origin: H_Abstraction
rxn: H(3) + CH3CH2OOH(169) <=> H2(6) + CH2CH2OOH(53) origin: H_Abstraction
rxn: H(3) + OOCCCOO(158) <=> H2(6) + HOOCH2CHCH2OOH(157) origin: H_Abstraction
rxn: H(3) + OOCCCOO(158) <=> H2(6) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: O(4) + ipropylooh(54) <=> OH(5) + C[C](C)OO(66) origin: H_Abstraction
rxn: O(4) + ipropylooh(54) <=> OH(5) + QOOH_3(58) origin: H_Abstraction
rxn: O(4) + CH3OOH(63) <=> OH(5) + [CH2]OO(71) origin: H_Abstraction
rxn: OH(5) + CH3CH2OO(46) <=> CCOOO(235) origin: R_Recombination
rxn: OH(5) + OOCCCOO(158) <=> H2O(7) + HOOCH2CHCH2OOH(157) origin: H_Abstraction
rxn: OH(5) + OOCCCOO(158) <=> H2O(7) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: H(3) + ethynol(224) <=> H2(6) + HCCO(32) origin: H_Abstraction
rxn: H(3) + ethanol(226) <=> H2(6) + CH3CH2O(76) origin: H_Abstraction
rxn: OH(5) + npropanol(175) <=> H2O(7) + npropoxy(147) origin: H_Abstraction
rxn: HO2(10) + CH2CHO(34) <=> O=CCOO(236) origin: R_Recombination
rxn: HO2(10) + CH2CHO(34) <=> O2(2) + ethenol(106) origin: H_Abstraction
rxn: HO2(10) + CH2CHO(34) <=> C=COOO(237) origin: R_Recombination
rxn: H2O2(11) + HOOCH2CHCH2OOH(157) <=> HO2(10) + OOCCCOO(158) origin: H_Abstraction
rxn: HO2(10) + OOCCCOO(158) <=> H2O2(11) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: HO2(10) + ethynol(224) <=> H2O2(11) + HCCO(32) origin: H_Abstraction
rxn: HO2(10) + ethanol(226) <=> H2O2(11) + CH3CH2O(76) origin: H_Abstraction
rxn: CO2(13) + C2H3(26) <=> C=CO[C]=O(238) origin: R_Addition_MultipleBond
rxn: CO2(13) + C2H3(26) <=> C=CC([O])=O(239) origin: R_Addition_MultipleBond
rxn: CO2(13) + HCCO(32) <=> O=[C]OC=C=O(240) origin: R_Addition_MultipleBond
rxn: CO2(13) + HCCO(32) <=> [O]C(=O)C=C=O(241) origin: R_Addition_MultipleBond
rxn: CO2(13) + HCCO(32) <=> C#COO[C]=O(242) origin: R_Addition_MultipleBond
rxn: CO2(13) + HCCO(32) <=> C#COC([O])=O(243) origin: R_Addition_MultipleBond
rxn: CO2(13) + CH3CH2O(76) <=> CCOO[C]=O(244) origin: R_Addition_MultipleBond
rxn: CO2(13) + CH3CH2O(76) <=> CCOC([O])=O(245) origin: R_Addition_MultipleBond
rxn: HOCO(55) + HOOCH2CH2CH2OO(155) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: HOCO(55) + HOOCH2CHCH2OOH(157) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: HOCO(55) + OO[CH]CCOO(234) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: formyloxy(56) + HOOCH2CHCH2OOH(157) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: formyloxy(56) + OO[CH]CCOO(234) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: HCO(14) + CH3OO(44) <=> COOC=O(195) origin: R_Recombination
rxn: CH2O(18) + QOOH_2(120) <=> HCO(14) + npropylooh(145) origin: H_Abstraction
rxn: CH2O(18) + CC[CH]OO(159) <=> HCO(14) + npropylooh(145) origin: H_Abstraction
rxn: O=[C]OO(191) + CH2O(18) <=> HCO(14) + OCHOOH(177) origin: H_Abstraction
rxn: HCO(14) + OCHOOH(177) <=> OH(5) + O=COC=O(246) origin: R_Addition_MultipleBond
rxn: HCO(14) + OCHOOH(177) <=> [O]C(C=O)OO(247) origin: R_Addition_MultipleBond
rxn: CH2O(18) + C[CH]OO(65) <=> HCO(14) + CH3CH2OOH(169) origin: H_Abstraction
rxn: CH2O(18) + CH2CH2OOH(53) <=> HCO(14) + CH3CH2OOH(169) origin: H_Abstraction
rxn: CH2O(18) + HOOCH2CHCH2OOH(157) <=> HCO(14) + OOCCCOO(158) origin: H_Abstraction
rxn: CH2O(18) + OO[CH]CCOO(234) <=> HCO(14) + OOCCCOO(158) origin: H_Abstraction
rxn: CH2O(18) + C2H3(26) <=> CH2OCHCH2(248) origin: R_Addition_MultipleBond
rxn: CH2O(18) + C2H3(26) <=> allyloxy(249) origin: R_Addition_MultipleBond
rxn: CH2O(18) + CH2OH(30) <=> HOCH2OCH2(250) origin: R_Addition_MultipleBond
rxn: CH2O(18) + CH2OH(30) <=> HOCH2CH2O(251) origin: R_Addition_MultipleBond
rxn: CH2O(18) + HCCO(32) <=> [CH2]OC=C=O(252) origin: R_Addition_MultipleBond
rxn: CH2O(18) + HCCO(32) <=> [O]CC=C=O(253) origin: R_Addition_MultipleBond
rxn: HCO(14) + ethynol(224) <=> CH2O(18) + HCCO(32) origin: H_Abstraction
rxn: CH2O(18) + HCCO(32) <=> C#COO[CH2](254) origin: R_Addition_MultipleBond
rxn: CH2O(18) + HCCO(32) <=> C#COC[O](255) origin: R_Addition_MultipleBond
rxn: CH2O(18) + npropoxy(147) <=> HCO(14) + npropanol(175) origin: H_Abstraction
rxn: CH2O(18) + CH3CH2O(76) <=> HCO(14) + ethanol(226) origin: H_Abstraction
rxn: CH2O(18) + CH3CH2O(76) <=> [CH2]OOCC(256) origin: R_Addition_MultipleBond
rxn: CH2O(18) + CH3CH2O(76) <=> CCOC[O](257) origin: R_Addition_MultipleBond
rxn: CH2OH(30) + HOOCH2CHCH2OOH(157) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH2OH(30) + OO[CH]CCOO(234) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH3O(24) + HOOCH2CHCH2OOH(157) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH3O(24) + OO[CH]CCOO(234) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH3(19) + C2H2(21) <=> propen1yl(114) origin: R_Addition_MultipleBond
rxn: formylperoxy(102) + CH3(19) <=> COOC=O(195) origin: R_Recombination
rxn: CH2(17) + CC(=O)OO(187) <=> CH3(19) + acetylperoxy(72) origin: H_Abstraction
rxn: CH3(19) + acetylperoxy(72) <=> COOC(C)=O(98) origin: R_Recombination
rxn: CH3(19) + OOCCCOO(158) <=> CH4(28) + HOOCH2CHCH2OOH(157) origin: H_Abstraction
rxn: CH3(19) + OOCCCOO(158) <=> CH4(28) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: CH3O(24) + C2H2(21) <=> [CH]=COC(258) origin: R_Addition_MultipleBond
rxn: C2H3(26) + HOOCH2CHCH2OOH(157) <=> C2H2(21) + OOCCCOO(158) origin: Disproportionation
rxn: C2H3(26) + OO[CH]CCOO(234) <=> C2H2(21) + OOCCCOO(158) origin: Disproportionation
rxn: formylperoxy(102) + CH3O(24) <=> COOOC=O(259) origin: R_Recombination
rxn: CH3O(24) + acetylperoxy(72) <=> CH2O(18) + CC(=O)OO(187) origin: Disproportionation
rxn: CH3O(24) + acetylperoxy(72) <=> COOOC(C)=O(260) origin: R_Recombination
rxn: CH3O(24) + OOCCCOO(158) <=> CH3OH(31) + HOOCH2CHCH2OOH(157) origin: H_Abstraction
rxn: CH3O(24) + OOCCCOO(158) <=> CH3OH(31) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: CH2OH(30) + CH2CO(25) <=> C=[C]OCO(261) origin: R_Addition_MultipleBond
rxn: CH2OH(30) + CH2CO(25) <=> O=[C]CCO(262) origin: R_Addition_MultipleBond
rxn: CH2OH(30) + CH2CO(25) <=> C=C([O])CO(263) origin: R_Addition_MultipleBond
rxn: HCCO(32) + ethynol(224) <=> HCCO(32) + CH2CO(25) origin: H_Abstraction
rxn: CH2COH(39) + HOOCH2CH2CH2OO(155) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH2COH(39) + HOOCH2CHCH2OOH(157) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH2COH(39) + OO[CH]CCOO(234) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH3CO(33) + HOOCH2CHCH2OOH(157) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH3CO(33) + OO[CH]CCOO(234) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH2CHO(34) + HOOCH2CHCH2OOH(157) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH2CHO(34) + OO[CH]CCOO(234) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH3OOH(63) + C2H3(26) <=> [CH2]OO(71) + C2H4(27) origin: H_Abstraction
rxn: CH2OH(30) + C2H4(27) <=> CH2CH2CH2OH(161) origin: R_Addition_MultipleBond
rxn: ethynol(224) + C2H3(26) <=> HCCO(32) + C2H4(27) origin: H_Abstraction
rxn: C2H3(26) + npropanol(175) <=> C2H4(27) + npropoxy(147) origin: H_Abstraction
rxn: C2H3(26) + ethanol(226) <=> C2H4(27) + CH3CH2O(76) origin: H_Abstraction
rxn: C2H5(29) + HOOCH2CHCH2OOH(157) <=> C2H4(27) + OOCCCOO(158) origin: Disproportionation
rxn: C2H5(29) + OO[CH]CCOO(234) <=> C2H4(27) + OOCCCOO(158) origin: Disproportionation
rxn: CH3(19) + ethynol(224) <=> CH4(28) + HCCO(32) origin: H_Abstraction
rxn: CH3(19) + ethenol(106) <=> CH4(28) + CH2CHO(34) origin: H_Abstraction
rxn: C2H6(36) + HOOCH2CHCH2OOH(157) <=> C2H5(29) + OOCCCOO(158) origin: H_Abstraction
rxn: C2H5(29) + OOCCCOO(158) <=> C2H6(36) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: CH2OH(30) + CH3CHO(35) <=> C[CH]OCO(264) origin: R_Addition_MultipleBond
rxn: CH2OH(30) + CH3CHO(35) <=> CC([O])CO(265) origin: R_Addition_MultipleBond
rxn: CH2OH(30) + ipropylooh(54) <=> CH3OH(31) + C[C](C)OO(66) origin: H_Abstraction
rxn: CH3OH(31) + QOOH_3(58) <=> CH2OH(30) + ipropylooh(54) origin: H_Abstraction
rxn: [CH2]OO(71) + CH3OH(31) <=> CH2OH(30) + CH3OOH(63) origin: H_Abstraction
rxn: CH2OH(30) + C3H6(41) <=> CH3OH(31) + allyl(112) origin: H_Abstraction
rxn: CH3OH(31) + propen2yl(113) <=> CH2OH(30) + C3H6(41) origin: H_Abstraction
rxn: CH3OH(31) + propen1yl(114) <=> CH2OH(30) + C3H6(41) origin: H_Abstraction
rxn: O=[C]OO(191) + CH3OH(31) <=> OCHOOH(177) + CH2OH(30) origin: H_Abstraction
rxn: OCHOOH(177) + CH2OH(30) <=> OH(5) + O=COCO(266) origin: R_Addition_MultipleBond
rxn: OCHOOH(177) + CH2OH(30) <=> [O]C(CO)OO(267) origin: R_Addition_MultipleBond
rxn: CH3O(24) + ethynol(224) <=> CH3OH(31) + HCCO(32) origin: H_Abstraction
rxn: CH2OH(30) + ethynol(224) <=> CH3OH(31) + HCCO(32) origin: H_Abstraction
rxn: ethynol(224) + CH2CHO(34) <=> HCCO(32) + CH3CHO(35) origin: H_Abstraction
rxn: ethynol(224) + CH3CO(33) <=> HCCO(32) + CH3CHO(35) origin: H_Abstraction
rxn: ethynol(224) + ipropyl(37) <=> HCCO(32) + propane(1) origin: H_Abstraction
rxn: ethynol(224) + npropyl(38) <=> HCCO(32) + propane(1) origin: H_Abstraction
rxn: HCCO(32) + ipropylooh(54) <=> CH2CO(25) + C[C](C)OO(66) origin: H_Abstraction
rxn: HCCO(32) + ipropylooh(54) <=> CH2CO(25) + QOOH_3(58) origin: H_Abstraction
rxn: ethynol(224) + ipropylperoxy(47) <=> HCCO(32) + ipropylooh(54) origin: H_Abstraction
rxn: ethynol(224) + C[C](C)OO(66) <=> HCCO(32) + ipropylooh(54) origin: H_Abstraction
rxn: ethynol(224) + QOOH_3(58) <=> HCCO(32) + ipropylooh(54) origin: H_Abstraction
rxn: CH3OOH(63) + HCCO(32) <=> [CH2]OO(71) + CH2CO(25) origin: H_Abstraction
rxn: CH3OO(44) + ethynol(224) <=> CH3OOH(63) + HCCO(32) origin: H_Abstraction
rxn: [CH2]OO(71) + ethynol(224) <=> CH3OOH(63) + HCCO(32) origin: H_Abstraction
rxn: OCHOOH(177) + HCCO(32) <=> O=[C]OO(191) + CH2CO(25) origin: H_Abstraction
rxn: OCHOOH(177) + HCCO(32) <=> OH(5) + O=C=COC=O(268) origin: R_Addition_MultipleBond
rxn: OCHOOH(177) + HCCO(32) <=> [O]C(C=C=O)OO(269) origin: R_Addition_MultipleBond
rxn: formylperoxy(102) + ethynol(224) <=> OCHOOH(177) + HCCO(32) origin: H_Abstraction
rxn: O=[C]OO(191) + ethynol(224) <=> OCHOOH(177) + HCCO(32) origin: H_Abstraction
rxn: OCHOOH(177) + HCCO(32) <=> OH(5) + C#COOC=O(270) origin: R_Addition_MultipleBond
rxn: OCHOOH(177) + HCCO(32) <=> C#COC([O])OO(271) origin: R_Addition_MultipleBond
rxn: CH3CHO(35) + HOOCH2CHCH2OOH(157) <=> CH3CO(33) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3CHO(35) + OO[CH]CCOO(234) <=> CH3CO(33) + OOCCCOO(158) origin: H_Abstraction
rxn: ethenol(106) + C2H5(29) <=> CH2CHO(34) + C2H6(36) origin: H_Abstraction
rxn: CH3OO(44) + CH2CHO(34) <=> COOCC=O(272) origin: R_Recombination
rxn: CH3OO(44) + CH2CHO(34) <=> C=COOOC(273) origin: R_Recombination
rxn: CH3CHO(35) + C[CH]OO(65) <=> CH2CHO(34) + CH3CH2OOH(169) origin: H_Abstraction
rxn: CH3CHO(35) + CH2CH2OOH(53) <=> CH2CHO(34) + CH3CH2OOH(169) origin: H_Abstraction
rxn: CH2CHO(34) + CH3CH2OOH(169) <=> ethenol(106) + CH3CH2OO(46) origin: H_Abstraction
rxn: ethenol(106) + C[CH]OO(65) <=> CH2CHO(34) + CH3CH2OOH(169) origin: H_Abstraction
rxn: ethenol(106) + CH2CH2OOH(53) <=> CH2CHO(34) + CH3CH2OOH(169) origin: H_Abstraction
rxn: CH3CHO(35) + HOOCH2CHCH2OOH(157) <=> CH2CHO(34) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3CHO(35) + OO[CH]CCOO(234) <=> CH2CHO(34) + OOCCCOO(158) origin: H_Abstraction
rxn: ethenol(106) + HOOCH2CH2CH2OO(155) <=> CH2CHO(34) + OOCCCOO(158) origin: H_Abstraction
rxn: ethenol(106) + HOOCH2CHCH2OOH(157) <=> CH2CHO(34) + OOCCCOO(158) origin: H_Abstraction
rxn: ethenol(106) + OO[CH]CCOO(234) <=> CH2CHO(34) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3CHO(35) + npropoxy(147) <=> CH2CHO(34) + npropanol(175) origin: H_Abstraction
rxn: CH3CHO(35) + npropoxy(147) <=> CH3CO(33) + npropanol(175) origin: H_Abstraction
rxn: CH3CHO(35) + CH3CH2O(76) <=> CH2CHO(34) + ethanol(226) origin: H_Abstraction
rxn: CH3CHO(35) + CH3CH2O(76) <=> CH3CO(33) + ethanol(226) origin: H_Abstraction
rxn: CH3CHOH(75) + HOOCH2CH2CH2OO(155) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: CH3CHOH(75) + HOOCH2CHCH2OOH(157) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: CH3CHOH(75) + OO[CH]CCOO(234) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: CH3CH2O(76) + HOOCH2CHCH2OOH(157) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: CH3CH2O(76) + OO[CH]CCOO(234) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: ethanol(226) + ipropyl(37) <=> CH3CH2O(76) + propane(1) origin: H_Abstraction
rxn: CH3CH2O(76) + propane(1) <=> ethanol(226) + npropyl(38) origin: H_Abstraction
rxn: acetylperoxy(72) + ipropyl(37) <=> CC(=O)OO(187) + C3H6(41) origin: Disproportionation
rxn: HOOCH2CHCH2OOH(157) + propane(1) <=> ipropyl(37) + OOCCCOO(158) origin: H_Abstraction
rxn: ipropyl(37) + OOCCCOO(158) <=> OO[CH]CCOO(234) + propane(1) origin: H_Abstraction
rxn: HOOCH2CHCH2OOH(157) + ipropylooh(54) <=> ipropylperoxy(47) + OOCCCOO(158) origin: H_Abstraction
rxn: OO[CH]CCOO(234) + ipropylooh(54) <=> ipropylperoxy(47) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3OOH(63) + HOOCH2CHCH2OOH(157) <=> CH3OO(44) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3OOH(63) + OO[CH]CCOO(234) <=> CH3OO(44) + OOCCCOO(158) origin: H_Abstraction
rxn: npropoxy(147) + ipropylooh(54) <=> ipropylperoxy(47) + npropanol(175) origin: H_Abstraction
rxn: npropoxy(147) + ipropylooh(54) <=> C[C](C)OO(66) + npropanol(175) origin: H_Abstraction
rxn: npropoxy(147) + ipropylooh(54) <=> QOOH_3(58) + npropanol(175) origin: H_Abstraction
rxn: CH3CH2O(76) + ipropylooh(54) <=> ethanol(226) + ipropylperoxy(47) origin: H_Abstraction
rxn: CH3CH2O(76) + ipropylooh(54) <=> ethanol(226) + C[C](C)OO(66) origin: H_Abstraction
rxn: CH3CH2O(76) + ipropylooh(54) <=> ethanol(226) + QOOH_3(58) origin: H_Abstraction
rxn: CH3OOH(63) + npropoxy(147) <=> CH3OO(44) + npropanol(175) origin: H_Abstraction
rxn: CH3OOH(63) + npropoxy(147) <=> [CH2]OO(71) + npropanol(175) origin: H_Abstraction
rxn: CH3OOH(63) + CH3CH2O(76) <=> CH3OO(44) + ethanol(226) origin: H_Abstraction
rxn: CH3OOH(63) + CH3CH2O(76) <=> [CH2]OO(71) + ethanol(226) origin: H_Abstraction
rxn: C3H6(41) + npropoxy(147) <=> allyl(112) + npropanol(175) origin: H_Abstraction
rxn: propen2yl(113) + npropanol(175) <=> C3H6(41) + npropoxy(147) origin: H_Abstraction
rxn: propen1yl(114) + npropanol(175) <=> C3H6(41) + npropoxy(147) origin: H_Abstraction
rxn: CH3CH2O(76) + C3H6(41) <=> ethanol(226) + allyl(112) origin: H_Abstraction
rxn: ethanol(226) + propen2yl(113) <=> CH3CH2O(76) + C3H6(41) origin: H_Abstraction
rxn: ethanol(226) + propen1yl(114) <=> CH3CH2O(76) + C3H6(41) origin: H_Abstraction
rxn: npropyl(38) + HOOCH2CHCH2OOH(157) <=> C3H6(41) + OOCCCOO(158) origin: Disproportionation
rxn: npropyl(38) + OO[CH]CCOO(234) <=> C3H6(41) + OOCCCOO(158) origin: Disproportionation
rxn: ipropyl(37) + HOOCH2CHCH2OOH(157) <=> C3H6(41) + OOCCCOO(158) origin: Disproportionation
rxn: ipropyl(37) + OO[CH]CCOO(234) <=> C3H6(41) + OOCCCOO(158) origin: Disproportionation
rxn: acetylperoxy(72) + npropyl(38) <=> CC(=O)OO(187) + C3H6(41) origin: Disproportionation
rxn: HOOCH2CHCH2OOH(157) + propane(1) <=> npropyl(38) + OOCCCOO(158) origin: H_Abstraction
rxn: npropyl(38) + OOCCCOO(158) <=> OO[CH]CCOO(234) + propane(1) origin: H_Abstraction
rxn: HOOCH2CHCH2OOH(157) + npropylooh(145) <=> npropylperoxy(143) + OOCCCOO(158) origin: H_Abstraction
rxn: OO[CH]CCOO(234) + npropylooh(145) <=> npropylperoxy(143) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3CH2OO(46) + QOOH_1(150) <=> CH3CH2OOH(169) + CH2CHCH2OOH(154) origin: Disproportionation
rxn: CH3CH2OOH(169) + QOOH_1(150) <=> C[CH]OO(65) + npropylooh(145) origin: H_Abstraction
rxn: CH2CH2OOH(53) + npropylooh(145) <=> CH3CH2OOH(169) + QOOH_1(150) origin: H_Abstraction
rxn: HOOCH2CHCH2OOH(157) + npropylooh(145) <=> QOOH_1(150) + OOCCCOO(158) origin: H_Abstraction
rxn: QOOH_1(150) + OOCCCOO(158) <=> OO[CH]CCOO(234) + npropylooh(145) origin: H_Abstraction
rxn: HOOCH2CHCH2OOH(157) + OOCCCOO(158) <=> HOOCH2CH2CH2OO(155) + OOCCCOO(158) origin: H_Abstraction
rxn: OO[CH]CCOO(234) + OOCCCOO(158) <=> HOOCH2CH2CH2OO(155) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3CH2OOH(169) + HOOCH2CHCH2OOH(157) <=> CH3CH2OO(46) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3CH2OOH(169) + OO[CH]CCOO(234) <=> CH3CH2OO(46) + OOCCCOO(158) origin: H_Abstraction
rxn: OCHOOH(177) + HOOCH2CHCH2OOH(157) <=> formylperoxy(102) + OOCCCOO(158) origin: H_Abstraction
rxn: OCHOOH(177) + OO[CH]CCOO(234) <=> formylperoxy(102) + OOCCCOO(158) origin: H_Abstraction
rxn: acetylperoxy(72) + OOCCCOO(158) <=> CC(=O)OO(187) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: CC(=O)OO(187) + HOOCH2CHCH2OOH(157) <=> acetylperoxy(72) + OOCCCOO(158) origin: H_Abstraction
rxn: acetylperoxy(72) + OOCCCOO(158) <=> CC(=O)OO(187) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: O[CH]OO(192) + HOOCH2CH2CH2OO(155) <=> OCHOOH(177) + OOCCCOO(158) origin: Disproportionation
rxn: O[CH]OO(192) + HOOCH2CHCH2OOH(157) <=> OCHOOH(177) + OOCCCOO(158) origin: Disproportionation
rxn: O[CH]OO(192) + OO[CH]CCOO(234) <=> OCHOOH(177) + OOCCCOO(158) origin: Disproportionation
rxn: HOOCH2O(52) + HOOCH2CH2CH2OO(155) <=> OCHOOH(177) + OOCCCOO(158) origin: Disproportionation
rxn: HOOCH2O(52) + HOOCH2CHCH2OOH(157) <=> OCHOOH(177) + OOCCCOO(158) origin: Disproportionation
rxn: HOOCH2O(52) + OO[CH]CCOO(234) <=> OCHOOH(177) + OOCCCOO(158) origin: Disproportionation
rxn: CH2O(18) + CH2CH2OOH(53) <=> [O]CCCOO(233) origin: R_Addition_MultipleBond
rxn: [O]CCCOO(233) <=> O[CH]CCOO(274) origin: intra_H_migration
rxn: OC[CH]COO(275) <=> [O]CCCOO(233) origin: intra_H_migration
rxn: [O]CCCOO(233) <=> OH(5) + O=CCCO(276) origin: intra_H_migration
rxn: [O]CCCOO(233) <=> [O]OCCCO(277) origin: intra_H_migration
rxn: O(4) + OCCCOO(278) <=> OH(5) + [O]CCCOO(233) origin: H_Abstraction
rxn: H(3) + OCCCOO(278) <=> H2(6) + [O]CCCOO(233) origin: H_Abstraction
rxn: OH(5) + OCCCOO(278) <=> H2O(7) + [O]CCCOO(233) origin: H_Abstraction
rxn: HO2(10) + [O]CCCOO(233) <=> O2(2) + OCCCOO(278) origin: H_Abstraction
rxn: HO2(10) + OCCCOO(278) <=> H2O2(11) + [O]CCCOO(233) origin: H_Abstraction
rxn: CH2O(18) + [O]CCCOO(233) <=> HCO(14) + OCCCOO(278) origin: H_Abstraction
rxn: CH2(17) + OCCCOO(278) <=> CH3(19) + [O]CCCOO(233) origin: H_Abstraction
rxn: C2H(20) + OCCCOO(278) <=> C2H2(21) + [O]CCCOO(233) origin: H_Abstraction
rxn: CH3O(24) + [O]CCCOO(233) <=> CH2O(18) + OCCCOO(278) origin: Disproportionation
rxn: HCCO(32) + OCCCOO(278) <=> CH2CO(25) + [O]CCCOO(233) origin: H_Abstraction
rxn: C2H3(26) + OCCCOO(278) <=> C2H4(27) + [O]CCCOO(233) origin: H_Abstraction
rxn: CH4(28) + [O]CCCOO(233) <=> CH3(19) + OCCCOO(278) origin: H_Abstraction
rxn: C2H5(29) + [O]CCCOO(233) <=> C2H4(27) + OCCCOO(278) origin: Disproportionation
rxn: CH3O(24) + OCCCOO(278) <=> CH3OH(31) + [O]CCCOO(233) origin: H_Abstraction
rxn: CH3OH(31) + [O]CCCOO(233) <=> CH2OH(30) + OCCCOO(278) origin: H_Abstraction
rxn: CH3CHO(35) + [O]CCCOO(233) <=> CH2CHO(34) + OCCCOO(278) origin: H_Abstraction
rxn: CH3CHO(35) + [O]CCCOO(233) <=> CH3CO(33) + OCCCOO(278) origin: H_Abstraction
rxn: C2H5(29) + OCCCOO(278) <=> C2H6(36) + [O]CCCOO(233) origin: H_Abstraction
rxn: ipropyl(37) + OCCCOO(278) <=> [O]CCCOO(233) + propane(1) origin: H_Abstraction
rxn: [O]CCCOO(233) + propane(1) <=> npropyl(38) + OCCCOO(278) origin: H_Abstraction
rxn: ipropyl(37) + [O]CCCOO(233) <=> C3H6(41) + OCCCOO(278) origin: Disproportionation
rxn: [O]CCCOO(233) + ipropylooh(54) <=> ipropylperoxy(47) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + ipropylooh(54) <=> C[C](C)OO(66) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + ipropylooh(54) <=> QOOH_3(58) + OCCCOO(278) origin: H_Abstraction
rxn: CH3OOH(63) + [O]CCCOO(233) <=> CH3OO(44) + OCCCOO(278) origin: H_Abstraction
rxn: CH3OOH(63) + [O]CCCOO(233) <=> [CH2]OO(71) + OCCCOO(278) origin: H_Abstraction
rxn: C3H6(41) + [O]CCCOO(233) <=> allyl(112) + OCCCOO(278) origin: H_Abstraction
rxn: propen2yl(113) + OCCCOO(278) <=> C3H6(41) + [O]CCCOO(233) origin: H_Abstraction
rxn: propen1yl(114) + OCCCOO(278) <=> C3H6(41) + [O]CCCOO(233) origin: H_Abstraction
rxn: npropyl(38) + [O]CCCOO(233) <=> C3H6(41) + OCCCOO(278) origin: Disproportionation
rxn: QOOH_1(150) + [O]CCCOO(233) <=> CH2CHCH2OOH(154) + OCCCOO(278) origin: Disproportionation
rxn: [O]CCCOO(233) + npropylooh(145) <=> npropylperoxy(143) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + npropylooh(145) <=> QOOH_2(120) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + npropylooh(145) <=> CC[CH]OO(159) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + npropylooh(145) <=> QOOH_1(150) + OCCCOO(278) origin: H_Abstraction
rxn: acetylperoxy(72) + [O]CCCOO(233) <=> CC(=O)OO(187) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: OCHOOH(177) + [O]CCCOO(233) <=> formylperoxy(102) + OCCCOO(278) origin: H_Abstraction
rxn: OCHOOH(177) + [O]CCCOO(233) <=> O=[C]OO(191) + OCCCOO(278) origin: H_Abstraction
rxn: CH3OOCH3(93) + [O]CCCOO(233) <=> [CH2]OOC(130) + OCCCOO(278) origin: H_Abstraction
rxn: CH3CH2OOH(169) + [O]CCCOO(233) <=> CH3CH2OO(46) + OCCCOO(278) origin: H_Abstraction
rxn: CH3CH2OOH(169) + [O]CCCOO(233) <=> C[CH]OO(65) + OCCCOO(278) origin: H_Abstraction
rxn: CH3CH2OOH(169) + [O]CCCOO(233) <=> CH2CH2OOH(53) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + OOCCCOO(158) <=> HOOCH2CH2CH2OO(155) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + OOCCCOO(158) <=> HOOCH2CHCH2OOH(157) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + OOCCCOO(158) <=> OO[CH]CCOO(234) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + OCCCOO(278) origin: Disproportionation
rxn: HO2(10) + CH2CH2CHO(166) <=> OCHCH2CH2OOH(156) origin: R_Recombination
rxn: H(3) + OCHCH2CH2OO(279) <=> OCHCH2CH2OOH(156) origin: R_Recombination
rxn: [CH2]OO(71) + CH2CHO(34) <=> OCHCH2CH2OOH(156) origin: R_Recombination
rxn: HCO(14) + CH2CH2OOH(53) <=> OCHCH2CH2OOH(156) origin: R_Recombination
rxn: H(3) + O=C[CH]COO(280) <=> OCHCH2CH2OOH(156) origin: R_Recombination
rxn: H(3) + O=CC[CH]OO(281) <=> OCHCH2CH2OOH(156) origin: R_Recombination
rxn: H(3) + O=[C]CCOO(282) <=> OCHCH2CH2OOH(156) origin: R_Recombination
rxn: HO2(10) + OCHCH2CH2OO(279) <=> O2(2) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: HO2(10) + O=C[CH]COO(280) <=> O2(2) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: HO2(10) + O=CC[CH]OO(281) <=> O2(2) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: O2(2) + OCHCH2CH2OOH(156) <=> HO2(10) + O=[C]CCOO(282) origin: H_Abstraction
rxn: O(4) + O[CH]CCOO(274) <=> OH(5) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: OH(5) + OCHCH2CH2OOH(156) <=> H2O(7) + OCHCH2CH2OO(279) origin: H_Abstraction
rxn: OH(5) + OCHCH2CH2OOH(156) <=> H2O(7) + O=C[CH]COO(280) origin: H_Abstraction
rxn: OH(5) + OCHCH2CH2OOH(156) <=> H2O(7) + O=CC[CH]OO(281) origin: H_Abstraction
rxn: OH(5) + OCHCH2CH2OOH(156) <=> H2O(7) + O=[C]CCOO(282) origin: H_Abstraction
rxn: OH(5) + OCHCH2CH2OOH(156) <=> OO[CH]CCOO(234) origin: R_Addition_MultipleBond
rxn: OH(5) + OCHCH2CH2OOH(156) <=> [O]C(O)CCOO(283) origin: R_Addition_MultipleBond
rxn: H(3) + O[CH]CCOO(274) <=> H2(6) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: OH(5) + O[CH]CCOO(274) <=> H2O(7) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O2(2) + O[CH]CCOO(274) <=> HO2(10) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: H2O2(11) + OCHCH2CH2OO(279) <=> HO2(10) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: H2O2(11) + O=C[CH]COO(280) <=> HO2(10) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: HO2(10) + OCHCH2CH2OOH(156) <=> H2O2(11) + O=CC[CH]OO(281) origin: H_Abstraction
rxn: H2O2(11) + O=[C]CCOO(282) <=> HO2(10) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: HO2(10) + O[CH]CCOO(274) <=> H2O2(11) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HOCO(55) + OCHCH2CH2OO(279) <=> CO2(13) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HOCO(55) + O=C[CH]COO(280) <=> CO2(13) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HOCO(55) + O=CC[CH]OO(281) <=> CO2(13) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HOCO(55) + O=[C]CCOO(282) <=> CO2(13) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: formyloxy(56) + OCHCH2CH2OO(279) <=> CO2(13) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: formyloxy(56) + O=C[CH]COO(280) <=> CO2(13) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: formyloxy(56) + O=CC[CH]OO(281) <=> CO2(13) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: formyloxy(56) + O=[C]CCOO(282) <=> CO2(13) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HCO(14) + O[CH]CCOO(274) <=> CH2O(18) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2OH(30) + OCHCH2CH2OO(279) <=> CH2O(18) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2OH(30) + O=C[CH]COO(280) <=> CH2O(18) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2OH(30) + O=CC[CH]OO(281) <=> CH2O(18) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2OH(30) + O=[C]CCOO(282) <=> CH2O(18) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3O(24) + OCHCH2CH2OO(279) <=> CH2O(18) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3O(24) + O=C[CH]COO(280) <=> CH2O(18) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3O(24) + O=CC[CH]OO(281) <=> CH2O(18) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3O(24) + O=[C]CCOO(282) <=> CH2O(18) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2(17) + O[CH]CCOO(274) <=> CH3(19) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH4(28) + OCHCH2CH2OO(279) <=> CH3(19) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH3(19) + OCHCH2CH2OOH(156) <=> CH4(28) + O=C[CH]COO(280) origin: H_Abstraction
rxn: CH3(19) + OCHCH2CH2OOH(156) <=> CH4(28) + O=CC[CH]OO(281) origin: H_Abstraction
rxn: CH3(19) + OCHCH2CH2OOH(156) <=> CH4(28) + O=[C]CCOO(282) origin: H_Abstraction
rxn: C2H(20) + O[CH]CCOO(274) <=> C2H2(21) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H3(26) + OCHCH2CH2OO(279) <=> C2H2(21) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H3(26) + O=C[CH]COO(280) <=> C2H2(21) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H3(26) + O=CC[CH]OO(281) <=> C2H2(21) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H3(26) + O=[C]CCOO(282) <=> C2H2(21) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3O(24) + OCHCH2CH2OOH(156) <=> CH3OH(31) + OCHCH2CH2OO(279) origin: H_Abstraction
rxn: CH3O(24) + OCHCH2CH2OOH(156) <=> CH3OH(31) + O=C[CH]COO(280) origin: H_Abstraction
rxn: CH3O(24) + OCHCH2CH2OOH(156) <=> CH3OH(31) + O=CC[CH]OO(281) origin: H_Abstraction
rxn: CH3O(24) + OCHCH2CH2OOH(156) <=> CH3OH(31) + O=[C]CCOO(282) origin: H_Abstraction
rxn: HCCO(32) + O[CH]CCOO(274) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2COH(39) + OCHCH2CH2OO(279) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2COH(39) + O=C[CH]COO(280) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2COH(39) + O=CC[CH]OO(281) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2COH(39) + O=[C]CCOO(282) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CO(33) + OCHCH2CH2OO(279) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CO(33) + O=C[CH]COO(280) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CO(33) + O=CC[CH]OO(281) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CO(33) + O=[C]CCOO(282) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2CHO(34) + OCHCH2CH2OO(279) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2CHO(34) + O=C[CH]COO(280) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2CHO(34) + O=CC[CH]OO(281) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2CHO(34) + O=[C]CCOO(282) <=> CH2CO(25) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H3(26) + O[CH]CCOO(274) <=> C2H4(27) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H5(29) + OCHCH2CH2OO(279) <=> C2H4(27) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H5(29) + O=C[CH]COO(280) <=> C2H4(27) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H5(29) + O=CC[CH]OO(281) <=> C2H4(27) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H5(29) + O=[C]CCOO(282) <=> C2H4(27) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3(19) + O[CH]CCOO(274) <=> CH4(28) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H6(36) + OCHCH2CH2OO(279) <=> C2H5(29) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: C2H5(29) + OCHCH2CH2OOH(156) <=> C2H6(36) + O=C[CH]COO(280) origin: H_Abstraction
rxn: C2H5(29) + OCHCH2CH2OOH(156) <=> C2H6(36) + O=CC[CH]OO(281) origin: H_Abstraction
rxn: C2H6(36) + O=[C]CCOO(282) <=> C2H5(29) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH3O(24) + O[CH]CCOO(274) <=> CH3OH(31) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2OH(30) + O[CH]CCOO(274) <=> CH3OH(31) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CO(33) + OCHCH2CH2OOH(156) <=> CH3CHO(35) + OCHCH2CH2OO(279) origin: H_Abstraction
rxn: CH3CHO(35) + O=C[CH]COO(280) <=> CH3CO(33) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH3CHO(35) + O=CC[CH]OO(281) <=> CH3CO(33) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH3CHO(35) + O=[C]CCOO(282) <=> CH3CO(33) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH2CHO(34) + OCHCH2CH2OOH(156) <=> CH3CHO(35) + OCHCH2CH2OO(279) origin: H_Abstraction
rxn: CH3CHO(35) + O=C[CH]COO(280) <=> CH2CHO(34) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH3CHO(35) + O=CC[CH]OO(281) <=> CH2CHO(34) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH2CHO(34) + OCHCH2CH2OOH(156) <=> CH3CHO(35) + O=[C]CCOO(282) origin: H_Abstraction
rxn: ethenol(106) + OCHCH2CH2OO(279) <=> CH2CHO(34) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: ethenol(106) + O=C[CH]COO(280) <=> CH2CHO(34) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: ethenol(106) + O=CC[CH]OO(281) <=> CH2CHO(34) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: ethenol(106) + O=[C]CCOO(282) <=> CH2CHO(34) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH2CHO(34) + O[CH]CCOO(274) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CO(33) + O[CH]CCOO(274) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CHOH(75) + OCHCH2CH2OO(279) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CHOH(75) + O=C[CH]COO(280) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CHOH(75) + O=CC[CH]OO(281) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CHOH(75) + O=[C]CCOO(282) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CH2O(76) + OCHCH2CH2OO(279) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CH2O(76) + O=C[CH]COO(280) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CH2O(76) + O=CC[CH]OO(281) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CH2O(76) + O=[C]CCOO(282) <=> CH3CHO(35) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C2H5(29) + O[CH]CCOO(274) <=> C2H6(36) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: ipropyl(37) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + propane(1) origin: Disproportionation
rxn: npropyl(38) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + propane(1) origin: Disproportionation
rxn: OCHCH2CH2OOH(156) + ipropyl(37) <=> OCHCH2CH2OO(279) + propane(1) origin: H_Abstraction
rxn: O=C[CH]COO(280) + propane(1) <=> OCHCH2CH2OOH(156) + ipropyl(37) origin: H_Abstraction
rxn: OCHCH2CH2OOH(156) + ipropyl(37) <=> O=CC[CH]OO(281) + propane(1) origin: H_Abstraction
rxn: O=[C]CCOO(282) + propane(1) <=> OCHCH2CH2OOH(156) + ipropyl(37) origin: H_Abstraction
rxn: OCHCH2CH2OO(279) + ipropylooh(54) <=> OCHCH2CH2OOH(156) + ipropylperoxy(47) origin: H_Abstraction
rxn: O=C[CH]COO(280) + ipropylooh(54) <=> OCHCH2CH2OOH(156) + ipropylperoxy(47) origin: H_Abstraction
rxn: O=CC[CH]OO(281) + ipropylooh(54) <=> OCHCH2CH2OOH(156) + ipropylperoxy(47) origin: H_Abstraction
rxn: O=[C]CCOO(282) + ipropylooh(54) <=> OCHCH2CH2OOH(156) + ipropylperoxy(47) origin: H_Abstraction
rxn: CH3OO(44) + OCHCH2CH2OOH(156) <=> CH3OOH(63) + OCHCH2CH2OO(279) origin: H_Abstraction
rxn: CH3OOH(63) + O=C[CH]COO(280) <=> CH3OO(44) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH3OOH(63) + O=CC[CH]OO(281) <=> CH3OO(44) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH3OOH(63) + O=[C]CCOO(282) <=> CH3OO(44) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: ipropylperoxy(47) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + ipropylooh(54) origin: Disproportionation
rxn: C[C](C)OO(66) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + ipropylooh(54) origin: Disproportionation
rxn: C[C](C)OO(66) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + ipropylooh(54) origin: Disproportionation
rxn: QOOH_3(58) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + ipropylooh(54) origin: Disproportionation
rxn: QOOH_3(58) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + ipropylooh(54) origin: Disproportionation
rxn: CH3OO(44) + O[CH]CCOO(274) <=> CH3OOH(63) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: [CH2]OO(71) + O[CH]CCOO(274) <=> CH3OOH(63) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: [CH2]OO(71) + [O]CCCOO(233) <=> CH3OOH(63) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: allyl(112) + O[CH]CCOO(274) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: allyl(112) + [O]CCCOO(233) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: propen2yl(113) + O[CH]CCOO(274) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: propen2yl(113) + [O]CCCOO(233) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: propen1yl(114) + O[CH]CCOO(274) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: propen1yl(114) + [O]CCCOO(233) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: OCHCH2CH2OO(279) + npropyl(38) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=C[CH]COO(280) + npropyl(38) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=CC[CH]OO(281) + npropyl(38) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=[C]CCOO(282) + npropyl(38) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: OCHCH2CH2OO(279) + ipropyl(37) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=C[CH]COO(280) + ipropyl(37) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=CC[CH]OO(281) + ipropyl(37) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=[C]CCOO(282) + ipropyl(37) <=> C3H6(41) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: OCHCH2CH2OOH(156) + npropyl(38) <=> OCHCH2CH2OO(279) + propane(1) origin: H_Abstraction
rxn: OCHCH2CH2OOH(156) + npropyl(38) <=> O=C[CH]COO(280) + propane(1) origin: H_Abstraction
rxn: OCHCH2CH2OOH(156) + npropyl(38) <=> O=CC[CH]OO(281) + propane(1) origin: H_Abstraction
rxn: OCHCH2CH2OOH(156) + npropyl(38) <=> O=[C]CCOO(282) + propane(1) origin: H_Abstraction
rxn: OCHCH2CH2OO(279) + npropylooh(145) <=> OCHCH2CH2OOH(156) + npropylperoxy(143) origin: H_Abstraction
rxn: O=C[CH]COO(280) + npropylooh(145) <=> OCHCH2CH2OOH(156) + npropylperoxy(143) origin: H_Abstraction
rxn: O=CC[CH]OO(281) + npropylooh(145) <=> OCHCH2CH2OOH(156) + npropylperoxy(143) origin: H_Abstraction
rxn: O=[C]CCOO(282) + npropylooh(145) <=> OCHCH2CH2OOH(156) + npropylperoxy(143) origin: H_Abstraction
rxn: OCHCH2CH2OOH(156) + QOOH_1(150) <=> OCHCH2CH2OO(279) + npropylooh(145) origin: H_Abstraction
rxn: OCHCH2CH2OOH(156) + QOOH_1(150) <=> O=C[CH]COO(280) + npropylooh(145) origin: H_Abstraction
rxn: OCHCH2CH2OOH(156) + QOOH_1(150) <=> O=CC[CH]OO(281) + npropylooh(145) origin: H_Abstraction
rxn: OCHCH2CH2OOH(156) + QOOH_1(150) <=> O=[C]CCOO(282) + npropylooh(145) origin: H_Abstraction
rxn: OCHCH2CH2OOH(156) + HOOCH2CH2CH2OO(155) <=> OCHCH2CH2OO(279) + OOCCCOO(158) origin: H_Abstraction
rxn: O=C[CH]COO(280) + OOCCCOO(158) <=> OCHCH2CH2OOH(156) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: O=CC[CH]OO(281) + OOCCCOO(158) <=> OCHCH2CH2OOH(156) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: O=[C]CCOO(282) + OOCCCOO(158) <=> OCHCH2CH2OOH(156) + HOOCH2CH2CH2OO(155) origin: H_Abstraction
rxn: npropylperoxy(143) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + npropylooh(145) origin: Disproportionation
rxn: QOOH_2(120) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + npropylooh(145) origin: Disproportionation
rxn: QOOH_2(120) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + npropylooh(145) origin: Disproportionation
rxn: CC[CH]OO(159) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + npropylooh(145) origin: Disproportionation
rxn: CC[CH]OO(159) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + npropylooh(145) origin: Disproportionation
rxn: QOOH_1(150) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + npropylooh(145) origin: Disproportionation
rxn: CH3CH2OOH(169) + OCHCH2CH2OO(279) <=> CH3CH2OO(46) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH3CH2OOH(169) + O=C[CH]COO(280) <=> CH3CH2OO(46) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH3CH2OOH(169) + O=CC[CH]OO(281) <=> CH3CH2OO(46) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: CH3CH2OOH(169) + O=[C]CCOO(282) <=> CH3CH2OO(46) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: formylperoxy(102) + OCHCH2CH2OOH(156) <=> OCHOOH(177) + OCHCH2CH2OO(279) origin: H_Abstraction
rxn: OCHOOH(177) + O=C[CH]COO(280) <=> formylperoxy(102) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: OCHOOH(177) + O=CC[CH]OO(281) <=> formylperoxy(102) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: formylperoxy(102) + OCHCH2CH2OOH(156) <=> OCHOOH(177) + O=[C]CCOO(282) origin: H_Abstraction
rxn: acetylperoxy(72) + OCHCH2CH2OOH(156) <=> CC(=O)OO(187) + OCHCH2CH2OO(279) origin: H_Abstraction
rxn: CC(=O)OO(187) + O=C[CH]COO(280) <=> acetylperoxy(72) + OCHCH2CH2OOH(156) origin: H_Abstraction
rxn: acetylperoxy(72) + OCHCH2CH2OOH(156) <=> CC(=O)OO(187) + O=CC[CH]OO(281) origin: H_Abstraction
rxn: acetylperoxy(72) + OCHCH2CH2OOH(156) <=> CC(=O)OO(187) + O=[C]CCOO(282) origin: H_Abstraction
rxn: formylperoxy(102) + O[CH]CCOO(274) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=[C]OO(191) + O[CH]CCOO(274) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=[C]OO(191) + [O]CCCOO(233) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O[CH]OO(192) + OCHCH2CH2OO(279) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O[CH]OO(192) + O=C[CH]COO(280) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O[CH]OO(192) + O=CC[CH]OO(281) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O[CH]OO(192) + O=[C]CCOO(282) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HOOCH2O(52) + OCHCH2CH2OO(279) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HOOCH2O(52) + O=C[CH]COO(280) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HOOCH2O(52) + O=CC[CH]OO(281) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: HOOCH2O(52) + O=[C]CCOO(282) <=> OCHOOH(177) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: [CH2]OOC(130) + O[CH]CCOO(274) <=> CH3OOCH3(93) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: [CH2]OOC(130) + [O]CCCOO(233) <=> CH3OOCH3(93) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH3CH2OO(46) + O[CH]CCOO(274) <=> CH3CH2OOH(169) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C[CH]OO(65) + O[CH]CCOO(274) <=> CH3CH2OOH(169) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: C[CH]OO(65) + [O]CCCOO(233) <=> CH3CH2OOH(169) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2CH2OOH(53) + O[CH]CCOO(274) <=> CH3CH2OOH(169) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: CH2CH2OOH(53) + [O]CCCOO(233) <=> CH3CH2OOH(169) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O[CH]CCOO(274) + HOOCH2CH2CH2OO(155) <=> OCHCH2CH2OOH(156) + OOCCCOO(158) origin: Disproportionation
rxn: O[CH]CCOO(274) + HOOCH2CHCH2OOH(157) <=> OCHCH2CH2OOH(156) + OOCCCOO(158) origin: Disproportionation
rxn: [O]CCCOO(233) + HOOCH2CHCH2OOH(157) <=> OCHCH2CH2OOH(156) + OOCCCOO(158) origin: Disproportionation
rxn: O[CH]CCOO(274) + OO[CH]CCOO(234) <=> OCHCH2CH2OOH(156) + OOCCCOO(158) origin: Disproportionation
rxn: [O]CCCOO(233) + OO[CH]CCOO(234) <=> OCHCH2CH2OOH(156) + OOCCCOO(158) origin: Disproportionation
rxn: OCHCH2CH2OO(279) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: OCHCH2CH2OO(279) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=C[CH]COO(280) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=C[CH]COO(280) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=CC[CH]OO(281) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=CC[CH]OO(281) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=[C]CCOO(282) + O[CH]CCOO(274) <=> OCHCH2CH2OOH(156) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: O=[C]CCOO(282) + [O]CCCOO(233) <=> OCHCH2CH2OOH(156) + OCHCH2CH2OOH(156) origin: Disproportionation
rxn: H(3) + O=CCC=O(284) <=> OCHCH2CH2O(135) origin: R_Addition_MultipleBond
rxn: O=CC[CH]O(285) <=> OCHCH2CH2O(135) origin: intra_H_migration
rxn: OCHCH2CH2O(135) <=> [O]C=CCO(286) origin: intra_H_migration
rxn: OCHCH2CH2O(135) <=> O=[C]CCO(262) origin: intra_H_migration
Errors occurred during edge comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py oxidation-edge stable_regression_results/oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/oxidation/chemkin/species_edge_dictionary.txt test/regression/oxidation/chemkin/chem_edge_annotated.inp test/regression/oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)
Details
The following observables did not match:
❌ Observable species [OH] varied by more than 0.500 on average between old model OH(5) and new model OH(5) in condition 1.
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 100 s
T0: 725 K
P0: 10 bar
Initial Mole Fractions: {'CCC': 0.05405405405405405, '[O][O]': 0.1891891891891892, 'N#N': 0.7567567567567568}
oxidation Failed Observable Testing ❌
Errors occurred during observable testing ⚠️
WARNING: Initial mole fractions do not sum to one; normalizing.
ERROR conda.cli.main_run:execute(148): `conda run python rmgpy/tools/regression.py test/regression/oxidation/regression_input.py stable_regression_results/oxidation/chemkin test/regression/oxidation/chemkin` failed. (See above for error)
Regression test sulfur:
Reference: Execution time (DD:HH:MM:SS): 00:00:00:35
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 912.24 MB
Current: Memory used: 912.22 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 ❌
Errors occurred during edge comparison ⚠️
Traceback (most recent call last):
File "/home/runner/work/RMG-Py/RMG-Py/scripts/checkModels.py", line 301, in
error = main()
^^^^^^
File "/home/runner/work/RMG-Py/RMG-Py/scripts/checkModels.py", line 78, in main
error = check(name, bench_chemkin, bench_species_dict, test_chemkin, test_species_dict)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/runner/work/RMG-Py/RMG-Py/scripts/checkModels.py", line 92, in check
execute(benchChemkin, benchSpeciesDict, bench_thermo, testChemkin, testSpeciesDict, test_thermo, **kwargs)
File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 375, in execute
model2.species, model2.reactions = load_chemkin_file(chemkin2, species_dict2, thermo_path=thermo2)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "rmgpy/chemkin.pyx", line 1056, in rmgpy.chemkin.load_chemkin_file
_process_duplicate_reactions(reaction_list)
File "rmgpy/chemkin.pyx", line 1160, in rmgpy.chemkin._process_duplicate_reactions
raise ChemkinError('Encountered unmarked duplicate reaction {0}.'.format(reaction1))
rmgpy.exceptions.ChemkinError: Encountered unmarked duplicate reaction O2(2) + HOSO2(26) <=> SO3(16) + HO2(10).
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py sulfur-edge stable_regression_results/sulfur/chemkin/chem_edge_annotated.inp stable_regression_results/sulfur/chemkin/species_edge_dictionary.txt test/regression/sulfur/chemkin/chem_edge_annotated.inp test/regression/sulfur/chemkin/species_edge_dictionary.txt` failed. (See above for error)
Details
The following observables did not match:
❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 0.01 s
T0: 900 K
P0: 30 bar
Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}
sulfur Failed Observable Testing ❌
Errors occurred during observable testing ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python rmgpy/tools/regression.py test/regression/sulfur/regression_input.py stable_regression_results/sulfur/chemkin test/regression/sulfur/chemkin` failed. (See above for error)
Regression test superminimal:
Reference: Execution time (DD:HH:MM:SS): 00:00:00:22
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 962.81 MB
Current: Memory used: 970.64 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): 00:00:01:59
Current: Execution time (DD:HH:MM:SS): 00:00:03:03
Reference: Memory used: 2650.19 MB
Current: Memory used: 2370.62 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. ✅
RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
Regression test RMS_CSTR_liquid_oxidation:
Reference: Execution time (DD:HH:MM:SS): 00:00:15:04
Current: Execution time (DD:HH:MM:SS): 00:00:13:42
Reference: Memory used: 3269.33 MB
Current: Memory used: 2745.52 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌
Original model has 35 species.
Test model has 36 species. ❌
Original model has 132 reactions.
Test model has 138 reactions. ❌
The tested model has 1 species that the original model does not have. ❌
spc: [CH2]CCC(C)OO(38)
The original model has 4 reactions that the tested model does not have. ❌
rxn: CCCC(C)O[O](21) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
The tested model has 10 reactions that the original model does not have. ❌
rxn: [CH2]CCC(C)OO(38) <=> CCCC(C)O[O](21) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCC(C)OO(38) <=> oxygen(1) + CCCC(C)OO(26) origin: H_Abstraction
rxn: OO(23) + [CH2]CCC(C)OO(38) <=> [O]O(13) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCC(C)OO(38) <=> C=CCCC(17) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(38) <=> C=CCCC(17) + CCCC(C)OO(26) origin: Disproportionation
Errors occurred during core comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-core stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt` failed. (See above for error)
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌
Original model has 77 species.
Test model has 77 species. ✅
Original model has 260 reactions.
Test model has 244 reactions. ❌
The original model has 16 reactions that the tested model does not have. ❌
rxn: CCCC(C)O[O](21) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CCC[C](C)OO(57) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: C=CC[CH]C(69) + [CH2]CCCC(12) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: C=CC[CH]C(69) + C[CH]CCC(11) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: [CH2]C=CCC(71) + [CH2]CCCC(12) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: [CH2]C=CCC(71) + C[CH]CCC(11) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: [CH2]CCC=C(72) + [CH2]CCCC(12) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: [CH2]CCC=C(72) + C[CH]CCC(11) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: C=[C]CCC(73) + [CH2]CCCC(12) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: C=[C]CCC(73) + C[CH]CCC(11) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: [CH]=CCCC(74) + [CH2]CCCC(12) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: [CH]=CCCC(74) + C[CH]CCC(11) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
Errors occurred during edge comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-edge stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)
RMS_CSTR_liquid_oxidation Passed Observable Testing ✅
Regression test fragment:
Reference: Execution time (DD:HH:MM:SS): 00:00:00:30
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 760.05 MB
Current: Memory used: 767.66 MB
fragment Failed Core Comparison ❌
Original model has 10 species.
Test model has 11 species. ❌
Original model has 2 reactions.
Test model has 3 reactions. ❌
The tested model has 1 species that the original model does not have. ❌
spc: [CH2]CR(14)
The tested model has 1 reactions that the original model does not have. ❌
rxn: [CH2]CR(14) + C[CH2](3) <=> RCCCC(2) origin: R_Recombination
Errors occurred during core comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py fragment-core stable_regression_results/fragment/chemkin/chem_annotated.inp stable_regression_results/fragment/chemkin/species_dictionary.txt test/regression/fragment/chemkin/chem_annotated.inp test/regression/fragment/chemkin/species_dictionary.txt` failed. (See above for error)
fragment Failed Edge Comparison ❌
Original model has 33 species.
Test model has 44 species. ❌
Original model has 47 reactions.
Test model has 85 reactions. ❌
The tested model has 11 species that the original model does not have. ❌
spc: C=CR(30)
spc: CC(31)
spc: CCR(32)
spc: CCCCC(33)
spc: CCCCCR(34)
spc: CCCC(35)
spc: CCCL(36)
spc: CCCR(37)
spc: RCCCL(38)
spc: RCCCR(39)
spc: RCCCCR(40)
The tested model has 38 reactions that the original model does not have. ❌
rxn: [H](8) + C=C(22) <=> C[CH2](3) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CR(30) <=> [CH2]CR(14) origin: R_Addition_MultipleBond
rxn: C[CH2](3) + LCCCC(1) <=> CC(31) + CC[CH]CL(7) origin: H_Abstraction
rxn: C[CH2](3) + LCCCC(1) <=> CC(31) + C[CH]CCL(11) origin: H_Abstraction
rxn: C[CH2](3) + LCCCC(1) <=> CC(31) + CCC[CH]L(12) origin: H_Abstraction
rxn: CC(31) + [CH2]CCCL(13) <=> C[CH2](3) + LCCCC(1) origin: H_Abstraction
rxn: [CH2]CR(14) + LCCCC(1) <=> CCR(32) + CC[CH]CL(7) origin: H_Abstraction
rxn: [CH2]CR(14) + LCCCC(1) <=> CCR(32) + C[CH]CCL(11) origin: H_Abstraction
rxn: [CH2]CR(14) + LCCCC(1) <=> CCR(32) + CCC[CH]L(12) origin: H_Abstraction
rxn: CCR(32) + [CH2]CCCL(13) <=> [CH2]CR(14) + LCCCC(1) origin: H_Abstraction
rxn: C[CH2](3) + RCCCC(2) <=> CC(31) + CC[CH]CR(16) origin: H_Abstraction
rxn: C[CH2](3) + RCCCC(2) <=> CC(31) + C[CH]CCR(18) origin: H_Abstraction
rxn: C[CH2](3) + RCCCC(2) <=> CC(31) + CCC[CH]R(19) origin: H_Abstraction
rxn: CC(31) + [CH2]CCCR(20) <=> C[CH2](3) + RCCCC(2) origin: H_Abstraction
rxn: [CH2]CR(14) + RCCCC(2) <=> CCR(32) + CC[CH]CR(16) origin: H_Abstraction
rxn: [CH2]CR(14) + RCCCC(2) <=> CCR(32) + C[CH]CCR(18) origin: H_Abstraction
rxn: [CH2]CR(14) + RCCCC(2) <=> CCR(32) + CCC[CH]R(19) origin: H_Abstraction
rxn: CCR(32) + [CH2]CCCR(20) <=> [CH2]CR(14) + RCCCC(2) origin: H_Abstraction
rxn: C[CH2](3) + [CH2]CC(5) <=> C=C(22) + CCC(23) origin: Disproportionation
rxn: C[CH2](3) + [CH2]CC(5) <=> CC(31) + C=CC(21) origin: Disproportionation
rxn: C[CH2](3) + [CH2]CC(5) <=> CCCCC(33) origin: R_Recombination
rxn: [CH2]CR(14) + [CH2]CC(5) <=> C=CR(30) + CCC(23) origin: Disproportionation
rxn: [CH2]CR(14) + [CH2]CC(5) <=> CCR(32) + C=CC(21) origin: Disproportionation
rxn: [CH2]CR(14) + [CH2]CC(5) <=> CCCCCR(34) origin: R_Recombination
rxn: C[CH2](3) + C[CH2](3) <=> C=C(22) + CC(31) origin: Disproportionation
rxn: C[CH2](3) + C[CH2](3) <=> CCCC(35) origin: R_Recombination
rxn: [CH2]L(6) + C[CH2](3) <=> CL(24) + C=C(22) origin: Disproportionation
rxn: [CH2]L(6) + C[CH2](3) <=> CCCL(36) origin: R_Recombination
rxn: [CH2]R(15) + C[CH2](3) <=> CR(27) + C=C(22) origin: Disproportionation
rxn: [CH2]R(15) + C[CH2](3) <=> CCCR(37) origin: R_Recombination
rxn: [CH2]CR(14) + C[CH2](3) <=> C=CR(30) + CC(31) origin: Disproportionation
rxn: [CH2]CR(14) + C[CH2](3) <=> C=C(22) + CCR(32) origin: Disproportionation
rxn: [CH2]L(6) + [CH2]CR(14) <=> CL(24) + C=CR(30) origin: Disproportionation
rxn: [CH2]L(6) + [CH2]CR(14) <=> RCCCL(38) origin: R_Recombination
rxn: [CH2]R(15) + [CH2]CR(14) <=> CR(27) + C=CR(30) origin: Disproportionation
rxn: [CH2]R(15) + [CH2]CR(14) <=> RCCCR(39) origin: R_Recombination
rxn: [CH2]CR(14) + [CH2]CR(14) <=> C=CR(30) + CCR(32) origin: Disproportionation
rxn: [CH2]CR(14) + [CH2]CR(14) <=> RCCCCR(40) origin: R_Recombination
Errors occurred during edge comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py fragment-edge stable_regression_results/fragment/chemkin/chem_edge_annotated.inp stable_regression_results/fragment/chemkin/species_edge_dictionary.txt test/regression/fragment/chemkin/chem_edge_annotated.inp test/regression/fragment/chemkin/species_edge_dictionary.txt` failed. (See above for error)
fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️
WARNING: Initial mole fractions do not sum to one; normalizing.
Regression test RMS_constantVIdealGasReactor_fragment:
Reference: Execution time (DD:HH:MM:SS): 00:00:02:21
Current: Execution time (DD:HH:MM:SS): 00:00:03:33
Reference: Memory used: 2595.05 MB
Current: Memory used: 2550.19 MB
RMS_constantVIdealGasReactor_fragment Failed Core Comparison ❌
Original model has 10 species.
Test model has 11 species. ❌
Original model has 2 reactions.
Test model has 3 reactions. ❌
The tested model has 1 species that the original model does not have. ❌
spc: [CH2]CR(14)
The tested model has 1 reactions that the original model does not have. ❌
rxn: [CH2]CR(14) + C[CH2](3) <=> RCCCC(2) origin: R_Recombination
Errors occurred during core comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_constantVIdealGasReactor_fragment-core stable_regression_results/RMS_constantVIdealGasReactor_fragment/chemkin/chem_annotated.inp stable_regression_results/RMS_constantVIdealGasReactor_fragment/chemkin/species_dictionary.txt test/regression/RMS_constantVIdealGasReactor_fragment/chemkin/chem_annotated.inp test/regression/RMS_constantVIdealGasReactor_fragment/chemkin/species_dictionary.txt` failed. (See above for error)
RMS_constantVIdealGasReactor_fragment Failed Edge Comparison ❌
Original model has 27 species.
Test model has 28 species. ❌
Original model has 24 reactions.
Test model has 26 reactions. ❌
The tested model has 1 species that the original model does not have. ❌
spc: C=CR(24)
The tested model has 2 reactions that the original model does not have. ❌
rxn: [H](8) + C=C(22) <=> C[CH2](3) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CR(24) <=> [CH2]CR(14) origin: R_Addition_MultipleBond
Errors occurred during edge comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_constantVIdealGasReactor_fragment-edge stable_regression_results/RMS_constantVIdealGasReactor_fragment/chemkin/chem_edge_annotated.inp stable_regression_results/RMS_constantVIdealGasReactor_fragment/chemkin/species_edge_dictionary.txt test/regression/RMS_constantVIdealGasReactor_fragment/chemkin/chem_edge_annotated.inp test/regression/RMS_constantVIdealGasReactor_fragment/chemkin/species_edge_dictionary.txt` failed. (See above for error)
RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️
WARNING: Initial mole fractions do not sum to one; normalizing.
Regression test minimal_surface:
Reference: Execution time (DD:HH:MM:SS): 00:00:00:28
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 916.56 MB
Current: Memory used: 910.13 MB
minimal_surface Failed Core Comparison ❌
Original model has 11 species.
Test model has 12 species. ❌
Original model has 3 reactions.
Test model has 3 reactions. ✅
The tested model has 1 species that the original model does not have. ❌
spc: CH3X(9)
Errors occurred during core comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py minimal_surface-core stable_regression_results/minimal_surface/chemkin/chem_annotated.inp stable_regression_results/minimal_surface/chemkin/species_dictionary.txt test/regression/minimal_surface/chemkin/chem_annotated.inp test/regression/minimal_surface/chemkin/species_dictionary.txt` failed. (See above for error)
minimal_surface Failed Edge Comparison ❌
Original model has 38 species.
Test model has 46 species. ❌
Original model has 38 reactions.
Test model has 54 reactions. ❌
The tested model has 8 species that the original model does not have. ❌
spc: C2H6(40)
spc: acetyloxyX(35)
spc: CH3OCOX(36)
spc: acetyloxyXX(37)
spc: XCOH(38)
spc: CO[C]#Pt
spc: CH3CH3X(41)
spc: XOCHXO(42)
The tested model has 16 reactions that the original model does not have. ❌
rxn: X(3) + CH3(19) <=> CH3X(9) origin: Surface_Adsorption_Single
rxn: HC(O)XO(30) + CH2X(16) <=> CO2X(4) + CH3X(9) origin: Surface_Abstraction_Beta_vdW
rxn: XCOOH(31) + CH2X(16) <=> CO2X(4) + CH3X(9) origin: Surface_Abstraction_Beta_vdW
rxn: X(3) + acetyloxyX(35) <=> CO2X(4) + CH3X(9) origin: Surface_Dissociation_Beta_vdW
rxn: X(3) + CH3OCOX(36) <=> CO2X(4) + CH3X(9) origin: Surface_Dissociation_Beta_vdW
rxn: acetyloxyXX(37) <=> CO2X(4) + CH3X(9) origin: Surface_Dissociation_vdWBidentate_Beta
rxn: XCHO(32) + CH2X(16) <=> COX(5) + CH3X(9) origin: Surface_Abstraction
rxn: XCOH(38) + CH2X(16) <=> COX(5) + CH3X(9) origin: Surface_Abstraction_Beta
rxn: X(3) + CH3XCO(33) <=> COX(5) + CH3X(9) origin: Surface_Dissociation
rxn: X(3) + CO[C]#[Pt](39) <=> COX(5) + CH3X(9) origin: Surface_Dissociation_Beta
rxn: HOX(10) + CH2X(16) <=> OX(6) + CH3X(9) origin: Surface_Abstraction
rxn: X(3) + XOCH3(34) <=> OX(6) + CH3X(9) origin: Surface_Dissociation
rxn: CH2X(16) + CH4X(22) <=> CH3X(9) + CH3X(9) origin: Surface_Abstraction_vdW
rxn: X(3) + X(3) + C2H6(40) <=> CH3X(9) + CH3X(9) origin: Surface_Adsorption_Dissociative
rxn: X(3) + CH3CH3X(41) <=> CH3X(9) + CH3X(9) origin: Surface_Dissociation_vdW
rxn: XOCHXO(42) + CH2X(16) <=> X(3) + CO2X(4) + CH3X(9) origin: Surface_Abstraction_vdWBidentate_Beta
Errors occurred during edge comparison ⚠️
ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py minimal_surface-edge stable_regression_results/minimal_surface/chemkin/chem_edge_annotated.inp stable_regression_results/minimal_surface/chemkin/species_edge_dictionary.txt test/regression/minimal_surface/chemkin/chem_edge_annotated.inp test/regression/minimal_surface/chemkin/species_edge_dictionary.txt` failed. (See above for error)
minimal_surface Passed Observable Testing ✅
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Motivation or Problem
Description of Changes
YAMLInputReaderclass inyaml_input_reader.pyinput.pyto support both formatsTesting
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