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 | 81.33 | 23.8917 | 81.39 | 23.9531 |
| 2 | 43.04 | 7.7044 | 46.86 | 11.5179 |
| 3 | 52.82 | 15.5728 | 56.43 | 19.1806 |
| 4 | 35.61 | 0.3343 | 44.67 | 9.3929 |
| 5 | 24.25 | 1.6839 | 30.11 | 7.5370 |
| 6 | 18.42 | 19.4319 | 17.17 | 18.1833 |
| 7 | 1.35 | 0.2742 | 2.44 | 1.3593 |
| 8 | -0.28 | -9.7842 | -0.15 | -9.6523 |
| 9 | 11.01 | 0.5077 | 14.27 | 3.7706 |
| 10 | 63.67 | -5.8870 | 68.35 | -1.2119 |
| 11 | 124.15 | 29.7925 | 124.50 | 30.1445 |
| MD | 7.59 | 10.38 | ||
| MAD | 10.44 | 12.35 | ||
| RMSD | 14.37 | 15.28 | ||