A WTMAD for any method assessed with the GMTKN30 database can be calculated as follows: WTMAD formula.
Below, WTMADs for a variety of different density functionals without (DFT) and with an empirical London dispersion correction (DFT-D3)
are shown. All values are based on calculations with the (aug-)def2-QZVP basis sets and are given in kcal/mol.
| Functional | DFT | DFT-D3 |
|---|---|---|
| B3LYP | 5.8 | 3.7 |
| PW6B95 | 3.3 | 2.5 |
| B2PLYP | 3.1 | 2.0 |
| XYG3 | 1.9 | |
| PTPSS | 2.6 | 1.9 |
| B2GPPLYP | 2.4 | 1.7 |
| PWPB95 | 2.2 | 1.6 |
| DSD-BLYP | 2.2 | 1.5 |