All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 291-309.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.46 | -0.0629 | 1.74 | 0.2169 |
| 2 | 2.18 | 0.5720 | 2.10 | 0.4897 |
| 3 | 2.35 | 0.4003 | 2.46 | 0.5150 |
| 4 | 2.09 | 0.2972 | 2.27 | 0.4740 |
| 5 | 2.07 | -0.0293 | 2.20 | 0.1053 |
| 6 | 2.31 | 0.3747 | 2.20 | 0.2681 |
| 7 | 2.03 | -0.1514 | 2.21 | 0.0343 |
| 8 | 2.16 | -0.2026 | 2.30 | -0.0603 |
| 9 | 3.10 | 0.5363 | 3.12 | 0.5550 |
| 10 | 3.15 | 0.4763 | 3.10 | 0.4210 |
| MD | 0.22 | 0.30 | ||
| MAD | 0.31 | 0.31 | ||
| RMSD | 0.36 | 0.37 | ||