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 | 0.92 | 0.3267 | 0.45 | -0.1473 |
| 2 | 0.95 | 0.3380 | 0.43 | -0.1880 |
| 3 | 2.01 | 1.0443 | 0.69 | -0.2747 |
| 4 | 3.52 | 0.7065 | 2.30 | -0.5115 |
| 5 | 0.96 | 0.3601 | 0.40 | -0.1909 |
| 6 | 0.98 | 0.3779 | 0.40 | -0.2051 |
| 7 | 2.09 | 1.1539 | 0.63 | -0.3031 |
| 8 | 1.98 | 0.8025 | 0.86 | -0.3195 |
| 9 | 1.94 | 0.6401 | 0.88 | -0.4269 |
| 10 | 3.12 | 1.8699 | 0.83 | -0.4211 |
| 11 | 3.48 | 0.8513 | 2.11 | -0.5177 |
| 12 | 3.52 | 0.7827 | 2.18 | -0.5593 |
| 13 | 4.42 | 1.1368 | 2.58 | -0.6982 |
| 14 | 4.57 | 1.4842 | 2.25 | -0.8288 |
| 15 | 6.27 | 1.3420 | 3.81 | -1.1180 |
| MD | 0.88 | -0.45 | ||
| MAD | 0.88 | 0.45 | ||
| RMSD | 0.99 | 0.52 | ||
| max | 1.87 | -0.15 | ||
| min | 0.33 | -1.12 | ||