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 | 169.97 | 2.1715 | 170.03 | 2.2280 |
| 2 | 198.01 | 4.6089 | 198.14 | 4.7401 |
| 3 | 215.66 | 5.9555 | 215.79 | 6.0912 |
| 4 | 226.86 | 7.1593 | 227.00 | 7.2976 |
| 5 | 212.50 | 0.6038 | 212.52 | 0.6212 |
| 6 | 172.72 | 1.1239 | 172.73 | 1.1338 |
| 7 | 160.31 | 2.9148 | 160.36 | 2.9637 |
| 8 | 158.09 | 1.2890 | 158.20 | 1.3990 |
| 9 | 192.96 | 0.2566 | 193.14 | 0.4418 |
| 10 | 175.40 | 1.1971 | 175.44 | 1.2405 |
| 11 | 138.98 | 1.1833 | 139.00 | 1.1999 |
| 12 | 105.41 | -0.8909 | 105.41 | -0.8908 |
| MD | 2.30 | 2.37 | ||
| MAD | 2.45 | 2.52 | ||
| RMSD | 3.27 | 3.34 | ||