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 | 33.29 | -2.5114 | 34.10 | -1.7017 |
| 2 | 42.25 | -10.3469 | 43.46 | -9.1400 |
| 3 | 20.37 | -11.0279 | 23.49 | -7.9052 |
| 4 | 16.09 | -12.3057 | 20.45 | -7.9478 |
| 5 | 30.50 | -7.2981 | 33.11 | -4.6865 |
| 6 | 19.90 | -10.0974 | 23.86 | -6.1377 |
| 7 | 8.18 | -13.2225 | 13.63 | -7.7739 |
| MD | -9.54 | -6.47 | ||
| MAD | 9.54 | 6.47 | ||
| RMSD | 10.12 | 6.89 | ||