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 | -41.43 | 2.3704 | -43.00 | 0.8029 |
| 2 | -59.88 | -0.5830 | -60.72 | -1.4235 |
| 3 | -25.15 | 4.8530 | -27.03 | 2.9699 |
| 4 | -31.43 | 1.6750 | -32.60 | 0.5006 |
| 5 | -32.28 | 4.2167 | -34.39 | 2.1106 |
| 6 | -46.68 | 1.5163 | -48.07 | 0.1301 |
| 7 | -5.31 | 9.0898 | -8.11 | 6.2856 |
| 8 | -7.27 | 8.9258 | -9.99 | 6.2077 |
| 9 | -8.06 | 9.1378 | -10.99 | 6.2131 |
| 10 | -10.28 | 8.9248 | -13.10 | 6.1022 |
| 11 | -23.85 | 7.7480 | -26.98 | 4.6169 |
| 12 | -24.60 | 7.5047 | -27.71 | 4.3946 |
| 13 | -26.29 | 7.8101 | -29.55 | 4.5513 |
| 14 | -26.95 | 7.4509 | -30.16 | 4.2384 |
| MD | 5.76 | 3.41 | ||
| MAD | 5.84 | 3.61 | ||
| RMSD | 6.60 | 4.22 | ||