Table 1. Overall RMSE and MUE (in kcal/mol) in Torsion Profile Energies of the Molecule Set with Respect to the Reference Level CCSD(T)/[haTQZ; δ:haDZ]//MP2/heavy-aug-cc-pVTZ Level of Theorya.
| metric (kcal/mol) |
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|---|---|---|---|---|---|---|
| specification | RMSE | MUE | RMSE-TRLR | |||
| B97-D3(BJ)/def2-TZVP |
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| M05-2X-D3/DZVP |
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| M06-2X-D3/DZVP |
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| M08-HX-D3/DZVP |
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| ωB97X-D3BJ/DZVP |
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| ωB97M-D3BJ/DZVP |
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| ωB97M-V/DZVP |
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| PW6B95-D3(BJ)/DZVP |
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| PW6B95-D3/DZVP |
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| MP2/aug-cc-pVTZ |
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| MP2/heavy-aug-cc-pVTZ |
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| DSD-BLYP-D3(BJ)/heavy-aug-cc-pVTZ |
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| B3LYP-D3(BJ)/DZVP |
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| B3LYP-D3MBJ/DZVP |
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| B3LYP-NL/DZVP |
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| B3LYP-D3(BJ)/def2-SV(P) |
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| B3LYP-D3(BJ)/def2-SVP |
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| B3LYP-D3(BJ)/def2-TZVP |
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| B3LYP-D3(BJ)/def2-TZVPD |
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| B3LYP-D3(BJ)/def2-TZVPP |
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| B3LYP-D3(BJ)/def2-TZVPPD |
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| B3LYP-D3(BJ)/def2-QZVP |
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| B3LYP-D3(BJ)/6-31G* |
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| B3LYP-D3(BJ)/6-31+G** |
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| B3LYP-D3(BJ)/6-311+G** |
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a
The 95% confidence intervals, calculated with cinnabar, are presented as subscripts and superscripts. Furthermore, the last column includes the RMSE within the thermally relevant low-energy region (TRLR) with energies of <5 kcal/mol, averaged over all of the molecules, which serves as a metric for assessing accuracy in low-energy regions. The best performer on this set of molecules is ωB97M-D3(BJ)/DZVP, and our current choice of theory level, B3LYP-D3(BJ)/DZVP, lags behind it by only 0.1 kcal/mol in RMSE.