Table 2. Comparison between Neutral and Charged Molecule Subsetsa.
| RMSE (kcal/mol) |
||||||
|---|---|---|---|---|---|---|
| specification | whole set | neutral subset | charged subset | |||
| B97-D3(BJ)/def2-TZVP |
|
|
|
|||
| M05-2X-D3/DZVP |
|
|
|
|||
| M06-2X-D3/DZVP |
|
|
|
|||
| M08-HX-D3/DZVP |
|
|
|
|||
| ωB97X-D3(BJ)/DZVP |
|
|
|
|||
| ωB97M-D3BJ/DZVP |
|
|
|
|||
| ωB97M-V/DZVP |
|
|
|
|||
| PW6B95-D3(BJ)/DZVP |
|
|
|
|||
| PW6B95-D3/DZVP |
|
|
|
|||
| MP2/aug-cc-pVTZ |
|
|
|
|||
| MP2/heavy-aug-cc-pVTZ |
|
|
|
|||
| DSD-BLYP-D3(BJ)/heavy-aug-cc-pVTZ |
|
|
|
|||
| B3LYP-D3(BJ)/DZVP |
|
|
|
|||
| B3LYP-D3MBJ/DZVP |
|
|
|
|||
| B3LYP-NL/DZVP |
|
|
|
|||
| B3LYP-D3(BJ)/def2-SV(P) |
|
|
|
|||
| B3LYP-D3(BJ)/def2-SVP |
|
|
|
|||
| B3LYP-D3(BJ)/def2-TZVP |
|
|
|
|||
| B3LYP-D3(BJ)/def2-TZVPD |
|
|
|
|||
| B3LYP-D3(BJ)/def2-TZVPP |
|
|
|
|||
| B3LYP-D3(BJ)/def2-TZVPPD |
|
|
|
|||
| B3LYP-D3(BJ)/def2-QZVP |
|
|
|
|||
| B3LYP-D3(BJ)/6-31G* |
|
|
|
|||
| B3LYP-D3(BJ)/6-31+G** |
|
|
|
|||
| B3LYP-D3(BJ)/6-311+G** |
|
|
|
|||
a
The overall RMSE 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 theory for the whole benchmark set and subsets of neutral and charged molecules. The 95% confidence intervals, calculated with cinnabar, are presented as subscripts and superscripts. The RMSE of neutral molecules for OpenFF’s default theory level, B3LYP-D3(BJ)/DZVP, is comparable to the best functional.