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 | 33.55 | -2.2519 | 34.75 | -1.0549 |
| 2 | 42.25 | -10.3510 | 44.43 | -8.1680 |
| 3 | 20.64 | -10.7642 | 23.99 | -7.4092 |
| 4 | 16.42 | -11.9787 | 21.57 | -6.8347 |
| 5 | 30.64 | -7.1589 | 33.99 | -3.8139 |
| 6 | 20.15 | -9.8493 | 25.70 | -4.3023 |
| 7 | 8.55 | -12.8505 | 16.74 | -4.6575 |
| MD | -9.31 | -5.18 | ||
| MAD | 9.31 | 5.18 | ||
| RMSD | 9.89 | 5.66 | ||
| max | -2.25 | -1.05 | ||
| min | -12.85 | -8.17 | ||