ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
CH2NNHj has suspicious entropy in thermo libraries
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- Python
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Description
This molecule
multiplicity 2
1 C u1 p0 c0 {2,S} {4,S} {5,S}
2 N u0 p1 c0 {1,S} {3,D}
3 N u0 p1 c0 {2,D} {6,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {3,S}
was apparently calculated apparently with CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC by Beat in the thermo_DFT_CCSDTF12_BAC library
ΔH∘f(298 K) = 79.81 kcal/mol
S∘(298 K) = 96.21 cal/(mol∗K)
and also with G4 calculation with 1D Hindered Rotors by David (automated) in the CHON_G4 library.
ΔH∘f(298 K) = 78.73 kcal/mol
S∘(298 K) = 62.97 cal/(mol∗K)
The enthalpies are remarkably close, but the entropies are very different, leading to a 50 kcal/mol disagreement in ∆G by 1500K
DB search results here.
One of them presumably has an error. What was the error and how widespread is it?
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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 by comparing the CH2NNHj entries in the thermo_DFT_CCSDTF12_BAC and CHON_G4 libraries with the linked database search results. Trace how each library records the 298 K entropy, then determine which calculation is inconsistent and check whether the same discrepancy appears in other entries. Done means documenting the error and its scope.
Written by the indexing model from the issue text.
Assessment
- Domain
- data, databases
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100