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.
| mPWLYP | mPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.10 | -0.1995 | -3.37 | -1.4695 |
| 2 | 0.13 | -7.6142 | -1.12 | -8.8562 |
| 3 | -56.15 | 7.6498 | -56.68 | 7.1228 |
| 4 | -2.92 | -0.9788 | -4.59 | -2.6508 |
| 5 | -3.54 | -6.9054 | -5.81 | -9.1764 |
| 6 | -45.35 | 11.8037 | -46.76 | 10.3907 |
| MD | 0.63 | -0.77 | ||
| MAD | 5.86 | 6.61 | ||
| RMSD | 7.12 | 7.42 | ||
| max | 11.80 | 10.39 | ||
| min | -7.61 | -9.18 | ||