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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| mPWLYP | mPWLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.60 | -0.9187 | 0.98 | -0.5469 |
| 2 | 2.06 | 0.4540 | 1.99 | 0.3836 |
| 3 | 2.38 | 0.4333 | 2.59 | 0.6453 |
| 4 | 1.24 | -0.5591 | 1.52 | -0.2794 |
| 5 | 1.66 | -0.4375 | 1.87 | -0.2286 |
| 6 | 2.38 | 0.4467 | 2.36 | 0.4297 |
| 7 | 1.30 | -0.8772 | 1.61 | -0.5683 |
| 8 | 1.42 | -0.9393 | 1.65 | -0.7112 |
| 9 | 1.98 | -0.5770 | 2.12 | -0.4450 |
| 10 | 2.90 | 0.2281 | 2.97 | 0.3007 |
| MD | -0.27 | -0.10 | ||
| MAD | 0.59 | 0.45 | ||
| RMSD | 0.63 | 0.48 | ||