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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -4.96 | -5.1014 | -2.25 | -2.3947 |
| 2 | -2.44 | -3.3392 | -1.16 | -2.0574 |
| 3 | -3.62 | -4.7661 | 0.66 | -0.4873 |
| 4 | -3.41 | -4.1955 | -1.17 | -1.9624 |
| 5 | -3.12 | -4.4273 | 0.53 | -0.7792 |
| 6 | -1.11 | -2.9807 | 0.11 | -1.7587 |
| 7 | 0.68 | -1.6850 | 1.23 | -1.1380 |
| 8 | -2.61 | -4.6757 | 1.30 | -0.7713 |
| 9 | -1.51 | -4.0175 | 0.93 | -1.5772 |
| 10 | -2.15 | -4.1939 | -0.13 | -2.1718 |
| MD | -3.94 | -1.51 | ||
| MAD | 3.94 | 1.51 | ||
| RMSD | 4.05 | 1.64 | ||