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 | 32.28 | 41.2783 | 19.01 | 28.0139 |
| 2 | -74.47 | -15.9729 | -65.60 | -7.1037 |
| 3 | 8.47 | 10.3728 | 4.32 | 6.2207 |
| 4 | 26.57 | 18.3670 | 18.67 | 10.4733 |
| 5 | -7.21 | -4.1053 | -4.12 | -1.0243 |
| 6 | -17.55 | -17.9464 | -4.54 | -4.9385 |
| MD | 5.33 | 5.27 | ||
| MAD | 18.01 | 9.63 | ||
| RMSD | 21.38 | 12.97 | ||