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 | -0.18 | -1.4816 | 1.40 | 0.1000 |
| 2 | -0.37 | -2.3412 | 2.12 | 0.1539 |
| 3 | -0.58 | -3.3694 | 3.02 | 0.2289 |
| 4 | -0.75 | -4.4267 | 4.01 | 0.3309 |
| 5 | -1.02 | -5.6292 | 4.89 | 0.2772 |
| 6 | -1.26 | -6.8596 | 6.01 | 0.4073 |
| MD | -4.02 | 0.25 | ||
| MAD | 4.02 | 0.25 | ||
| RMSD | 4.42 | 0.27 | ||