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 | 0.03 | -0.0499 | 0.12 | 0.0371 |
| 2 | -0.07 | -0.3547 | 0.24 | -0.0424 |
| 3 | -0.17 | -0.5705 | 0.37 | -0.0344 |
| 4 | -0.28 | -0.8402 | 0.54 | -0.0155 |
| 5 | -0.32 | -0.9742 | 0.67 | 0.0222 |
| 6 | -0.33 | -1.1162 | 0.90 | 0.1104 |
| MD | -0.65 | 0.01 | ||
| MAD | 0.65 | 0.04 | ||
| RMSD | 0.75 | 0.05 | ||