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 | 0.39 | 2.2918 | -2.32 | -0.4248 |
| 2 | 7.97 | 0.2293 | 1.78 | -5.9628 |
| 3 | -52.53 | 11.2707 | -56.84 | 6.9593 |
| 4 | 0.51 | 2.4466 | -3.01 | -1.0747 |
| 5 | 4.90 | 1.5287 | -3.19 | -6.5611 |
| 6 | -41.33 | 15.8198 | -48.10 | 9.0521 |
| MD | 5.60 | 0.33 | ||
| MAD | 5.60 | 5.01 | ||
| RMSD | 8.07 | 5.92 | ||