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The b3lyp2023/def2tzvp atom energies, Petersson and Melius BACs and
reference-set calculated data come from Wu et al., J. Phys. Chem. A
2024, 128, 4335, which computed them with B3LYP-D3(BJ) ("For B3LYP-D3
and B97D3, the empirical D3BJ dispersion model in Gaussian is
employed"; method table: B3LYP-D3BJ/def2-TZVP). The key omitted the
dispersion, so plain B3LYP/def2-TZVP matched parameters fitted on
dispersion-corrected energies. Rename the key to b3lypd3bj2023 in
quantum_corrections/data.py and in the reference sets. No values change.
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I ran Benzene on Gaussian 16 with B3LYP/def2tzvp and then computed H298 via Arkane. I found that my results was out of the reference sets by almost 50kj/mol. I then proceeded to do benzene with B3LYP-D3(BJ)/def2tzvp and got an H298 value similar to the reference set. H298 uses the 2023 atom energies and no bond corrections, so it is directly comparable to the reference-set
calculated_datathe BACs were fitted against:reference_sets/main/Benzene.yml,b3lyp2023calculated_dataEmpiricalDispersion=GD3BJ)With the full AEC + PBAC, plain B3LYP gave benzene 126.8 kJ/mol, 44 kJ/mol above ATcT. Gaussian reports benzene's D3(BJ) dispersion energy as −49.76 kJ/mol, which accounts for the gap.
I went back to @oscarwumit paper, Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible
Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions, which I believe is where the corrections are from in the database, and saw it was mentioned in the paper that B3LYP-D3(BJ) was the method - "For B3LYP-D3 and B97D3, the empirical D3BJ dispersion model in Gaussian is employed". So, I have corrected this in the PR. Hopefully I have corrected the correct files.
I could be mistaken with this PR, so please let me know if that is the case.