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 | 32.28 | 41.2783 | 12.60 | 21.6033 |
| 2 | -74.47 | -15.9729 | -61.23 | -2.7259 |
| 3 | 8.47 | 10.3728 | -0.90 | 1.0028 |
| 4 | 26.57 | 17.1670 | 8.12 | -1.2830 |
| 5 | -7.21 | -5.0053 | -2.29 | -0.0873 |
| 6 | -17.55 | -21.1464 | 3.41 | -0.1934 |
| MD | 4.45 | 3.05 | ||
| MAD | 18.49 | 4.48 | ||
| RMSD | 21.73 | 8.91 | ||
| max | 41.28 | 21.60 | ||
| min | -21.15 | -2.73 | ||