ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database

Some entries in CHO thermo library are severely wrong

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Topic: Thermo
Dominant language
Python
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Description

I have encountered several entries in the CHO thermo library, which have incorrect heats of formation. Unfortunately, I didn't think of cataloging all the incorrect species as I encountered them so I just have two examples right now. I think there may also be incorrect values in the other CH* libraries. I discovered that quite a lot of values in literature are incorrect, presumably because of human error when copying over data. This is mostly the case for large collections of thermodynamic data.

The two examples are:

  • 2-methoxyethanol (link): CHO value is -103.7 kcal/mol, whereas GA is -89.7. I also have a F12/DZ calculation that agrees exactly with GA. The actual experimental value is -90.1 +/- 1.9 (see here)
  • 2,5-dihydrofuran (link): CHO: -26.0, GA: -15.7, F12/DZ: -15.8, expt: -16.7 (see here). Interestingly, the values in JetSurf1.0/2.0, CurranPentane, and USC-Mech-ii are also incorrect.

I expect GA to perform relatively well for the CHO library, so it may be worth comparing the entries to the GA predictions, flagging those with severe disagreement, and manually correcting them.

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Research direction

Start by locating the CHO thermo library entries for 2-methoxyethanol and 2,5-dihydrofuran, then compare their heats of formation with the GA and experimental values cited. Done would require correcting confirmed discrepancies and assessing whether other CH* library entries have similarly severe errors.

Written by the indexing model from the issue text.

Assessment

Domain
databases
Issue type
Bug
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
25/100

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