ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Group Additivity Double Counting - O2s-O2s(Cds-O2d) and O2s-OsH
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
Looks like we may be double counting with O2s-O2s(Cds-O2d) and O2s-OsH groups:
both GA H298 estimates are about 20 kcal/mol lower than library H298 and the group values are:
O2s-O2s(Cds-O2d): -23.22 kcal/mol
O2s-OsH: -16.3 kcal/mol
Possible solution is to make new "zero" node to avoid adding O2s-OsH when we add O2s-O2s(Cds-O2d) group:
entry(
index = 227800,
label = "O2s-(Os-CdOd)H",
group =
"""
1 * O2s u0 {2,S} {3,S}
2 O2s u0 {1,S} {4,S}
3 H u0 {1,S}
4 CO u0 {2,S} {5,D}
5 O2d u0 {4,D}
""",
thermo = ThermoData(
Tdata = ([300,400,500,600,800,1000,1500],'K'),
Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'),
H298 = (0,'kcal/mol'),
S298 = (0,'cal/(mol*K)'),
),
shortDesc = """set to 0 to avoid double counting with O2s-O2s(Cds-O2d)""",
longDesc =
"""
""",
)
Contributor guide
No contributing guide indexed for this repository
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 two linked molecule examples and compare their group-additivity H298 estimates with the library values, focusing on O2s-O2s(Cds-O2d) and O2s-OsH. Review the proposed zero node and confirm that the correction removes the double counting without changing unrelated estimates.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- databases
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 25/100