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 | -28.11 | 15.6882 | -32.62 | 11.1782 |
| 2 | -47.88 | 11.4240 | -50.24 | 9.0560 |
| 3 | -10.19 | 19.8131 | -16.12 | 13.8841 |
| 4 | -17.52 | 15.5802 | -21.35 | 11.7462 |
| 5 | -17.27 | 19.2293 | -24.07 | 12.4293 |
| 6 | -32.42 | 15.7829 | -36.81 | 11.3909 |
| 7 | 9.48 | 23.8753 | 2.07 | 16.4723 |
| 8 | 7.20 | 23.4045 | 0.24 | 16.4425 |
| 9 | 6.94 | 24.1429 | -0.77 | 16.4349 |
| 10 | 4.28 | 23.4849 | -2.94 | 16.2569 |
| 11 | -7.28 | 24.3184 | -16.12 | 15.4834 |
| 12 | -8.18 | 23.9240 | -17.05 | 15.0470 |
| 13 | -9.53 | 24.5706 | -18.71 | 15.3926 |
| 14 | -10.37 | 24.0273 | -19.55 | 14.8463 |
| MD | 20.66 | 14.00 | ||
| MAD | 20.66 | 14.00 | ||
| RMSD | 21.09 | 14.20 | ||
| max | 24.57 | 16.47 | ||
| min | 11.42 | 9.06 | ||