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 | 38.57 | 2.7676 | 39.54 | 3.7426 |
| 2 | 44.15 | -8.4528 | 46.06 | -6.5428 |
| 3 | 26.65 | -4.7522 | 29.94 | -1.4582 |
| 4 | 23.69 | -4.7063 | 28.59 | 0.1877 |
| 5 | 35.93 | -1.8687 | 38.53 | 0.7303 |
| 6 | 27.13 | -2.8739 | 31.39 | 1.3941 |
| 7 | 17.47 | -3.9339 | 23.77 | 2.3741 |
| MD | -3.40 | 0.06 | ||
| MAD | 4.19 | 2.35 | ||
| RMSD | 4.65 | 3.10 | ||
| max | 2.77 | 3.74 | ||
| min | -8.45 | -6.54 | ||