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.
| OLYP | OLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.08 | 0.0016 | 0.26 | 0.1756 |
| 2 | -0.32 | -0.5996 | 0.35 | 0.0693 |
| 3 | -0.61 | -1.0113 | 0.45 | 0.0481 |
| 4 | -0.93 | -1.4926 | 0.62 | 0.0644 |
| 5 | -1.02 | -1.6729 | 0.79 | 0.1438 |
| 6 | -1.19 | -1.9758 | 0.98 | 0.1922 |
| MD | -1.13 | 0.12 | ||
| MAD | 1.13 | 0.12 | ||
| RMSD | 1.31 | 0.13 | ||