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.
| oBLYP | oBLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.63 | -0.8883 | 1.01 | -0.5163 |
| 2 | 2.25 | 0.6444 | 2.28 | 0.6714 |
| 3 | 2.51 | 0.5647 | 3.06 | 1.1137 |
| 4 | 1.41 | -0.3811 | 1.73 | -0.0681 |
| 5 | 1.69 | -0.4033 | 1.93 | -0.1633 |
| 6 | 2.54 | 0.6115 | 2.68 | 0.7485 |
| 7 | 1.35 | -0.8251 | 1.61 | -0.5671 |
| 8 | 1.49 | -0.8726 | 1.60 | -0.7636 |
| 9 | 2.23 | -0.3309 | 2.28 | -0.2789 |
| 10 | 3.10 | 0.4217 | 3.16 | 0.4827 |
| MD | -0.15 | 0.07 | ||
| MAD | 0.59 | 0.54 | ||
| RMSD | 0.63 | 0.61 | ||
| max | 0.64 | 1.11 | ||
| min | -0.89 | -0.76 | ||