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 | 1.63 | 2.6335 | 2.60 | 3.5958 |
| 2 | -16.91 | -3.6098 | -7.36 | 5.9445 |
| 3 | -1.46 | 12.8419 | -1.66 | 12.6374 |
| 4 | 16.57 | 35.7661 | -13.44 | 5.7643 |
| 5 | -13.34 | 6.1649 | -18.26 | 1.2418 |
| 6 | -4.34 | 22.5592 | -6.85 | 20.0510 |
| 7 | -24.86 | 13.2373 | -32.34 | 5.7559 |
| 8 | -100.20 | -11.8018 | -100.94 | -12.5382 |
| 9 | -72.36 | 28.6407 | -89.64 | 11.3612 |
| MD | 11.83 | 5.98 | ||
| MAD | 15.25 | 8.77 | ||
| RMSD | 18.70 | 10.35 | ||