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 | 38.66 | 0.2635 | 38.96 | 0.5620 |
| 2 | 22.95 | -2.0542 | 25.93 | 0.9278 |
| 3 | 13.75 | -5.4487 | 17.86 | -1.3401 |
| 4 | 73.75 | -9.4475 | 82.84 | -0.3607 |
| 5 | 31.25 | -23.3465 | 52.77 | -1.8318 |
| 6 | 22.04 | -25.0636 | 40.80 | -6.3003 |
| MD | -10.85 | -1.39 | ||
| MAD | 10.94 | 1.89 | ||
| RMSD | 14.70 | 2.77 | ||