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 | -34.80 | -2.9616 | -36.14 | -4.2986 |
| 2 | 1.50 | 1.5574 | 2.70 | 2.7584 |
| 3 | 38.61 | 1.3446 | 39.16 | 1.8866 |
| 4 | -18.35 | 0.5863 | -21.55 | -2.6087 |
| 5 | -43.38 | 4.8925 | -44.83 | 3.4375 |
| 6 | -41.00 | 4.0616 | -48.73 | -3.6694 |
| MD | 1.58 | -0.42 | ||
| MAD | 2.57 | 3.11 | ||
| RMSD | 2.99 | 3.21 | ||
| max | 4.89 | 3.44 | ||
| min | -2.96 | -4.30 | ||