Table 13. The performance (kcal mol–1) of selected density functionals for the S66 and S66x8 databases and subdatabases.
| DFT | DD23 a | HB23 b | Mix20 c | S66 | S66x8 |
| Without nonlocal correlation or molecular mechanics (also called empirical dispersion correction) | |||||
| MN15 | 0.57 | 0.36 | 0.32 | 0.42 | 0.32 |
| M06-2X | 0.35 | 0.24 | 0.25 | 0.28 | 0.34 |
| M05-2X | 1.03 | 0.27 | 0.43 | 0.58 | 0.49 |
| M06-L | 0.69 | 0.39 | 0.73 | 0.60 | 0.51 |
| PW6B95 | 2.39 | 0.99 | 1.40 | 1.60 | 1.13 |
| MPW1B95 | 2.76 | 1.13 | 1.62 | 1.85 | 1.31 |
| PBE | 3.63 | 0.74 | 1.94 | 2.11 | 1.51 |
| LC-ωPBE | 3.85 | 1.35 | 2.14 | 2.46 | 1.78 |
| TPSS | 4.83 | 1.38 | 2.77 | 3.00 | 2.11 |
| B3LYP | 5.17 | 1.47 | 3.00 | 3.22 | 2.37 |
| oTPSS | 5.99 | 2.17 | 3.55 | 3.92 | 2.72 |
| BLYP | 6.15 | 2.22 | 3.77 | 4.06 | 2.97 |
| revPBE | 6.35 | 3.03 | 3.91 | 4.45 | 3.13 |
| With nonlocal correlation | |||||
| B2GP-PLYP | 1.88 | 0.32 | 1.01 | 1.07 | 0.81 |
| PWPB95 | 1.81 | 0.95 | 1.09 | 1.29 | 0.92 |
| B2-PLYP | 2.66 | 0.61 | 1.51 | 1.60 | 1.19 |
| With molecular mechanics (also called empirical dispersion correction) added | |||||
| PW6B95-D3(BJ) | 0.16 | 0.23 | 0.15 | 0.18 | 0.21 |
| ωB97X-D | 0.47 | 0.28 | 0.22 | 0.32 | 0.23 |
| With nonlocal correlation and molecular mechanics (also called empirical dispersion correction) | |||||
| DSD-BLYP-D3 | 0.23 | 0.36 | 0.14 | 0.21 | 0.16 |
aDD23 is the dispersion-dominated subdatabase.
bHB23 is the hydrogen bonding subdatabase.
cMix20 is the mixed subdatabase.