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 | 0.92 | 0.0940 | 0.77 | -0.0633 |
| 2 | 1.14 | -1.4563 | 3.23 | 0.6318 |
| 3 | 2.06 | -1.3092 | 3.96 | 0.5914 |
| 4 | 2.14 | -2.7340 | 4.78 | -0.0898 |
| 5 | 2.23 | -2.9527 | 5.03 | -0.1451 |
| 6 | 2.96 | -1.5128 | 5.06 | 0.5921 |
| 7 | 2.86 | -1.8189 | 5.09 | 0.4125 |
| 8 | 2.10 | -4.5901 | 5.80 | -0.8877 |
| 9 | 2.37 | -4.3814 | 6.19 | -0.5640 |
| 10 | 3.20 | -2.8827 | 6.10 | 0.0206 |
| 11 | 3.42 | -2.6293 | 6.25 | 0.1999 |
| 12 | 4.32 | -1.8506 | 6.01 | -0.1562 |
| 13 | 2.86 | -3.8943 | 6.15 | -0.5983 |
| 14 | 3.14 | -3.5743 | 5.88 | -0.8262 |
| 15 | 1.07 | 0.8012 | 0.28 | 0.0068 |
| 16 | 11.90 | 5.9844 | 5.08 | -0.8433 |
| 17 | 10.15 | 4.8577 | 4.30 | -0.9887 |
| MD | -1.40 | -0.16 | ||
| MAD | 2.78 | 0.45 | ||
| RMSD | 3.19 | 0.55 | ||