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 | 33.32 | 42.3211 | 1.03 | 10.0288 |
| 2 | -79.23 | -20.7320 | -56.10 | 2.4002 |
| 3 | 15.15 | 17.0538 | 2.60 | 4.4966 |
| 4 | 40.09 | 31.8914 | 15.29 | 7.0887 |
| 5 | -10.57 | -7.4718 | -3.57 | -0.4666 |
| 6 | -34.46 | -34.8583 | -1.95 | -2.3549 |
| MD | 4.70 | 3.53 | ||
| MAD | 25.72 | 4.47 | ||
| RMSD | 28.28 | 5.52 | ||