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 | 0.92 | 0.3267 | 0.72 | 0.1204 |
| 2 | 0.95 | 0.3380 | 0.72 | 0.1087 |
| 3 | 2.01 | 1.0443 | 1.38 | 0.4213 |
| 4 | 3.52 | 0.7065 | 2.95 | 0.1399 |
| 5 | 0.96 | 0.3601 | 0.70 | 0.1090 |
| 6 | 0.98 | 0.3779 | 0.73 | 0.1227 |
| 7 | 2.09 | 1.1539 | 1.38 | 0.4430 |
| 8 | 1.98 | 0.8025 | 1.46 | 0.2797 |
| 9 | 1.94 | 0.6401 | 1.49 | 0.1835 |
| 10 | 3.12 | 1.8699 | 2.00 | 0.7528 |
| 11 | 3.48 | 0.8513 | 2.81 | 0.1779 |
| 12 | 3.52 | 0.7827 | 2.89 | 0.1501 |
| 13 | 4.42 | 1.1368 | 3.58 | 0.2928 |
| 14 | 4.57 | 1.4842 | 3.39 | 0.3083 |
| 15 | 6.27 | 1.3420 | 5.11 | 0.1813 |
| MD | 0.88 | 0.25 | ||
| MAD | 0.88 | 0.25 | ||
| RMSD | 0.99 | 0.30 | ||