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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.12 | 1.1217 | 0.61 | 1.6130 |
| 2 | -11.65 | 1.6509 | -5.11 | 8.1926 |
| 3 | -7.26 | 7.0438 | -7.29 | 7.0060 |
| 4 | -0.70 | 18.5001 | -19.12 | 0.0819 |
| 5 | -25.85 | -6.3547 | -26.98 | -7.4805 |
| 6 | -4.71 | 22.1882 | -5.96 | 20.9358 |
| 7 | -35.61 | 2.4922 | -38.57 | -0.4723 |
| 8 | -104.57 | -16.1722 | -104.67 | -16.2737 |
| 9 | -83.71 | 17.2924 | -91.63 | 9.3729 |
| MD | 5.31 | 2.55 | ||
| MAD | 10.31 | 7.94 | ||
| RMSD | 12.89 | 10.36 | ||