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 | -1.55 | 0.3497 | -2.88 | -0.9813 |
| 2 | 0.02 | -7.7151 | -0.84 | -8.5761 |
| 3 | -57.03 | 6.7654 | -57.48 | 6.3194 |
| 4 | -2.36 | -0.4247 | -4.07 | -2.1297 |
| 5 | -3.51 | -6.8830 | -5.25 | -8.6180 |
| 6 | -46.15 | 10.9951 | -47.38 | 9.7651 |
| MD | 0.51 | -0.70 | ||
| MAD | 5.52 | 6.06 | ||
| RMSD | 6.76 | 6.94 | ||
| max | 11.00 | 9.77 | ||
| min | -7.72 | -8.62 | ||