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 | 1.32 | 0.7249 | 0.69 | 0.0905 |
| 2 | 1.38 | 0.7693 | 0.68 | 0.0659 |
| 3 | 3.03 | 2.0739 | 1.14 | 0.1760 |
| 4 | 4.60 | 1.7829 | 2.86 | 0.0453 |
| 5 | 1.39 | 0.7959 | 0.65 | 0.0586 |
| 6 | 1.44 | 0.8392 | 0.66 | 0.0590 |
| 7 | 3.17 | 2.2377 | 1.08 | 0.1462 |
| 8 | 2.87 | 1.6888 | 1.32 | 0.1452 |
| 9 | 2.80 | 1.5002 | 1.42 | 0.1217 |
| 10 | 4.83 | 3.5767 | 1.48 | 0.2275 |
| 11 | 4.63 | 1.9932 | 2.65 | 0.0229 |
| 12 | 4.67 | 1.9327 | 2.77 | 0.0283 |
| 13 | 5.93 | 2.6482 | 3.36 | 0.0790 |
| 14 | 6.46 | 3.3765 | 3.14 | 0.0565 |
| 15 | 8.35 | 3.4201 | 4.91 | -0.0182 |
| MD | 1.96 | 0.09 | ||
| MAD | 1.96 | 0.09 | ||
| RMSD | 2.17 | 0.11 | ||