ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database

CH2NNHj has suspicious entropy in thermo libraries

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Description

This molecule
Image

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

Image

DB search results here.

One of them presumably has an error. What was the error and how widespread is it?

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  3. Fork the repository and make your change on a branch.
  4. 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

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