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 | -2.10 | -0.1995 | -3.36 | -1.4580 |
| 2 | 0.13 | -7.6142 | -1.13 | -8.8703 |
| 3 | -56.15 | 7.6498 | -56.80 | 7.0024 |
| 4 | -2.92 | -0.9788 | -4.56 | -2.6210 |
| 5 | -3.54 | -6.9054 | -5.65 | -9.0179 |
| 6 | -45.35 | 11.8037 | -46.64 | 10.5133 |
| MD | 0.63 | -0.74 | ||
| MAD | 5.86 | 6.58 | ||
| RMSD | 7.12 | 7.40 | ||