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 | 1.98 | 2.9767 | 2.18 | 3.1801 |
| 2 | -40.65 | -27.3509 | -38.79 | -25.4917 |
| 3 | -1.75 | 12.5472 | -1.75 | 12.5519 |
| 4 | 6.55 | 25.7495 | -2.95 | 16.2491 |
| 5 | 5.11 | 24.6130 | 4.59 | 24.0868 |
| 6 | -19.11 | 7.7894 | -19.80 | 7.1020 |
| 7 | -24.72 | 13.3849 | -26.06 | 12.0425 |
| 8 | -117.85 | -29.4538 | -117.89 | -29.4939 |
| 9 | -82.31 | 18.6905 | -86.63 | 14.3717 |
| MD | 5.44 | 3.84 | ||
| MAD | 18.06 | 16.06 | ||
| RMSD | 20.11 | 18.05 | ||