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.
| oPBE | oPBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 24.89 | 33.8855 | 5.30 | 14.2975 |
| 2 | -72.90 | -14.4011 | -59.51 | -1.0091 |
| 3 | 9.06 | 10.9613 | 0.63 | 2.5333 |
| 4 | 27.69 | 18.2872 | 11.37 | 1.9732 |
| 5 | -7.74 | -5.5388 | -2.84 | -0.6448 |
| 6 | -20.90 | -24.5041 | 0.92 | -2.6831 |
| MD | 3.11 | 2.41 | ||
| MAD | 17.93 | 3.86 | ||
| RMSD | 20.17 | 6.10 | ||
| max | 33.89 | 14.30 | ||
| min | -24.50 | -2.68 | ||