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 | -1.01 | 0.8907 | -2.28 | -0.3777 |
| 2 | 7.41 | -0.3304 | 5.94 | -1.7993 |
| 3 | -79.31 | -15.5097 | -80.00 | -16.1980 |
| 4 | -0.84 | 1.0966 | -2.51 | -0.5713 |
| 5 | 3.23 | -0.1422 | 0.85 | -2.5216 |
| 6 | -71.70 | -14.5488 | -73.06 | -15.9148 |
| MD | -4.76 | -6.23 | ||
| MAD | 5.42 | 6.23 | ||
| RMSD | 8.70 | 9.36 | ||