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 | -31.65 | 12.1515 | -42.31 | 1.4904 |
| 2 | -52.13 | 7.1750 | -59.28 | 0.0185 |
| 3 | -14.38 | 15.6233 | -26.63 | 3.3742 |
| 4 | -22.81 | 10.2869 | -31.53 | 1.5716 |
| 5 | -20.75 | 15.7525 | -34.13 | 2.3694 |
| 6 | -37.08 | 11.1192 | -47.12 | 1.0784 |
| 7 | 7.71 | 22.1150 | -7.96 | 6.4405 |
| 8 | 5.18 | 21.3804 | -9.84 | 6.3552 |
| 9 | 5.15 | 22.3537 | -10.94 | 6.2560 |
| 10 | 2.30 | 21.5030 | -13.13 | 6.0699 |
| 11 | -9.84 | 21.7623 | -26.59 | 5.0073 |
| 12 | -10.83 | 21.2694 | -27.49 | 4.6091 |
| 13 | -12.13 | 21.9692 | -29.37 | 4.7346 |
| 14 | -13.07 | 21.3269 | -30.16 | 4.2403 |
| MD | 17.56 | 3.83 | ||
| MAD | 17.56 | 3.83 | ||
| RMSD | 18.31 | 4.37 | ||