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 | 38.74 | 0.3401 | 38.90 | 0.5046 |
| 2 | 24.48 | -0.5182 | 25.22 | 0.2187 |
| 3 | 16.44 | -2.7563 | 17.60 | -1.6024 |
| 4 | 75.25 | -7.9467 | 77.26 | -5.9415 |
| 5 | 34.03 | -20.5678 | 39.67 | -14.9284 |
| 6 | 25.59 | -21.5143 | 33.94 | -13.1633 |
| MD | -8.83 | -5.82 | ||
| MAD | 8.94 | 6.06 | ||
| RMSD | 12.63 | 8.51 | ||