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 | -7.00 | -7.1394 | -1.21 | -1.3544 |
| 2 | -3.01 | -3.9133 | -0.93 | -1.8266 |
| 3 | -9.97 | -11.1190 | 0.08 | -1.0688 |
| 4 | -4.87 | -5.6556 | -0.49 | -1.2791 |
| 5 | -8.69 | -9.9982 | 0.33 | -0.9758 |
| 6 | -1.92 | -3.7942 | 0.03 | -1.8367 |
| 7 | -0.72 | -3.0863 | 1.50 | -0.8660 |
| 8 | -8.39 | -10.4561 | 1.03 | -1.0352 |
| 9 | -5.32 | -7.8286 | 0.50 | -2.0071 |
| 10 | -4.16 | -6.2050 | 0.93 | -1.1051 |
| MD | -6.92 | -1.34 | ||
| MAD | 6.92 | 1.34 | ||
| RMSD | 7.45 | 1.39 | ||