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.
| oPWLYP | oPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.64 | -0.8853 | 1.01 | -0.5133 |
| 2 | 2.26 | 0.6536 | 2.29 | 0.6806 |
| 3 | 2.52 | 0.5705 | 3.07 | 1.1195 |
| 4 | 1.42 | -0.3711 | 1.74 | -0.0581 |
| 5 | 1.70 | -0.4024 | 1.94 | -0.1624 |
| 6 | 2.55 | 0.6180 | 2.69 | 0.7550 |
| 7 | 1.36 | -0.8204 | 1.61 | -0.5624 |
| 8 | 1.49 | -0.8682 | 1.60 | -0.7592 |
| 9 | 2.24 | -0.3204 | 2.29 | -0.2684 |
| 10 | 3.10 | 0.4305 | 3.17 | 0.4915 |
| MD | -0.14 | 0.07 | ||
| MAD | 0.59 | 0.54 | ||
| RMSD | 0.63 | 0.62 | ||
| max | 0.65 | 1.12 | ||
| min | -0.89 | -0.76 | ||