ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
O=C=C=C=O thermo
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- Dominant language
- Python
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Description
Thermo group additivity estimation for O=C=C=C=O (https://rmg.mit.edu/database/thermo/molecule/1%20O%20u0%20p2%20c0%20%7B2,D%7D%0A2%20C%20u0%20p0%20c0%20%7B1,D%7D%20%7B3,D%7D%0A3%20C%20u0%20p0%20c0%20%7B2,D%7D%20%7B4,D%7D%0A4%20C%20u0%20p0%20c0%20%7B3,D%7D%20%7B5,D%7D%0A5%20O%20u0%20p2%20c0%20%7B4,D%7D%0A)
is significantly off from ATcT (https://atct.anl.gov/Thermochemical%20Data/version%201.122p/species/?species_number=279).
H298 from GAV is +34 kcal/mol and ATcT H298 is -22 kcal/mol.
We can add O=C=C=C=O to a thermo library (perhaps primaryThermoLibrary), but we should look into thermo groups more closely to see if this error is systematic for these types of molecules
Contributor guide
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with the linked RMG thermo database entry for O=C=C=C=O and compare its group additivity estimate with the linked ATcT value. Determine whether the discrepancy is systematic for similar molecules; done means documenting the finding and deciding whether a thermo group or primaryThermoLibrary entry is needed.
Written by the indexing model from the issue text.
Assessment
- Domain
- databases
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 32/100