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.
| BHLYP | BHLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 15.36 | 24.3631 | 2.01 | 11.0112 |
| 2 | -79.34 | -20.8426 | -70.30 | -11.7960 |
| 3 | 7.22 | 9.1157 | 2.63 | 4.5312 |
| 4 | 25.13 | 16.9286 | 16.57 | 8.3747 |
| 5 | -7.06 | -3.9590 | -3.93 | -0.8345 |
| 6 | -14.96 | -15.3555 | -1.54 | -1.9395 |
| MD | 1.71 | 1.56 | ||
| MAD | 15.09 | 6.41 | ||
| RMSD | 16.58 | 7.70 | ||