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 | -1.85 | -3.1539 | 1.41 | 0.1075 |
| 2 | -2.91 | -4.8842 | 2.08 | 0.1111 |
| 3 | -4.36 | -7.1524 | 2.85 | 0.0629 |
| 4 | -5.76 | -9.4407 | 3.69 | 0.0082 |
| 5 | -7.28 | -11.8853 | 4.51 | -0.1011 |
| 6 | -9.00 | -14.6004 | 5.49 | -0.1082 |
| MD | -8.52 | 0.01 | ||
| MAD | 8.52 | 0.08 | ||
| RMSD | 9.39 | 0.09 | ||