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 | 0.27 | 0.1924 | 0.38 | 0.2977 |
| 2 | 0.15 | -0.1338 | 0.44 | 0.1594 |
| 3 | 0.02 | -0.3819 | 0.48 | 0.0801 |
| 4 | -0.10 | -0.6615 | 0.58 | 0.0186 |
| 5 | -0.13 | -0.7751 | 0.69 | 0.0381 |
| 6 | -0.18 | -0.9744 | 0.81 | 0.0157 |
| MD | -0.46 | 0.10 | ||
| MAD | 0.52 | 0.10 | ||
| RMSD | 0.60 | 0.14 | ||