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 | -1.00 | 0.8990 | -2.33 | -0.4320 |
| 2 | 2.04 | -5.6990 | 1.18 | -6.5600 |
| 3 | -56.34 | 7.4603 | -56.79 | 7.0143 |
| 4 | -1.50 | 0.4418 | -3.20 | -1.2632 |
| 5 | -1.20 | -4.5736 | -2.94 | -6.3086 |
| 6 | -45.29 | 11.8614 | -46.52 | 10.6314 |
| MD | 1.73 | 0.51 | ||
| MAD | 5.16 | 5.37 | ||
| RMSD | 6.46 | 6.41 | ||
| max | 11.86 | 10.63 | ||
| min | -5.70 | -6.56 | ||