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 | 30.23 | -5.5729 | 32.63 | -3.1723 |
| 2 | 34.87 | -17.7319 | 38.30 | -14.3028 |
| 3 | 15.81 | -15.5935 | 24.76 | -6.6372 |
| 4 | 12.43 | -15.9720 | 24.36 | -4.0442 |
| 5 | 27.14 | -10.6587 | 32.69 | -5.1074 |
| 6 | 16.38 | -13.6212 | 25.31 | -4.6927 |
| 7 | 4.36 | -17.0388 | 17.24 | -4.1625 |
| MD | -13.74 | -6.02 | ||
| MAD | 13.74 | 6.02 | ||
| RMSD | 14.31 | 6.97 | ||