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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| PBE | PBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -4.96 | -5.1014 | -2.38 | -2.5174 |
| 2 | -2.44 | -3.3392 | -1.69 | -2.5922 |
| 3 | -3.62 | -4.7661 | 0.83 | -0.3171 |
| 4 | -3.41 | -4.1956 | -1.52 | -2.3135 |
| 5 | -3.12 | -4.4274 | 0.97 | -0.3383 |
| 6 | -1.11 | -2.9807 | -0.59 | -2.4577 |
| 7 | 0.68 | -1.6850 | 1.38 | -0.9910 |
| 8 | -2.61 | -4.6757 | 1.46 | -0.6107 |
| 9 | -1.51 | -4.0175 | 1.04 | -1.4675 |
| 10 | -2.15 | -4.1940 | -0.27 | -2.3059 |
| MD | -3.94 | -1.59 | ||
| MAD | 3.94 | 1.59 | ||
| RMSD | 4.05 | 1.83 | ||
| max | -1.69 | -0.32 | ||
| min | -5.10 | -2.59 | ||