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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| B3LYP | B3LYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.96 | 0.9422 | -2.44 | -0.5388 |
| 2 | 3.81 | -3.9267 | 2.37 | -5.3747 |
| 3 | -64.88 | -1.0770 | -65.49 | -1.6910 |
| 4 | -1.26 | 0.6795 | -3.21 | -1.2705 |
| 5 | 0.00 | -3.3733 | -2.65 | -6.0213 |
| 6 | -55.31 | 1.8387 | -56.96 | 0.1907 |
| MD | -0.82 | -2.45 | ||
| MAD | 1.97 | 2.51 | ||
| RMSD | 2.33 | 3.41 | ||
| max | 1.84 | 0.19 | ||
| min | -3.93 | -6.02 | ||