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 | 14.24 | 23.2418 | -2.15 | 6.8468 |
| 2 | -68.98 | -10.4845 | -57.94 | 0.5556 |
| 3 | 5.48 | 7.3826 | -2.33 | -0.4264 |
| 4 | 20.94 | 11.5406 | 5.56 | -3.8354 |
| 5 | -6.27 | -4.0701 | -2.17 | 0.0279 |
| 6 | -13.38 | -16.9793 | 4.08 | 0.4807 |
| MD | 1.77 | 0.61 | ||
| MAD | 12.28 | 2.03 | ||
| RMSD | 13.80 | 3.22 | ||
| max | 23.24 | 6.85 | ||
| min | -16.98 | -3.84 | ||