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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -32.57 | 11.2286 | -34.91 | 8.8905 |
| 2 | -52.10 | 7.2017 | -53.49 | 5.8093 |
| 3 | -14.36 | 15.6436 | -17.11 | 12.8924 |
| 4 | -21.51 | 11.5854 | -23.32 | 9.7750 |
| 5 | -21.67 | 14.8278 | -24.90 | 11.6030 |
| 6 | -36.69 | 11.5146 | -38.91 | 9.2884 |
| 7 | 5.66 | 20.0645 | 1.43 | 15.8252 |
| 8 | 3.57 | 19.7725 | -0.40 | 15.7995 |
| 9 | 3.07 | 20.2683 | -1.29 | 15.9149 |
| 10 | 0.60 | 19.7966 | -3.48 | 15.7153 |
| 11 | -11.62 | 19.9771 | -16.27 | 15.3272 |
| 12 | -12.48 | 19.6239 | -17.06 | 15.0427 |
| 13 | -13.95 | 20.1511 | -18.72 | 15.3770 |
| 14 | -14.74 | 19.6612 | -19.41 | 14.9909 |
| MD | 16.52 | 13.02 | ||
| MAD | 16.52 | 13.02 | ||
| RMSD | 17.08 | 13.41 | ||