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. J. Chem. Theory Comput. 2011, 7, 291-309.
| B3LYP | B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.96 | 0.9422 | -2.61 | -0.7085 |
| 2 | 3.81 | -3.9267 | 2.01 | -5.7291 |
| 3 | -64.88 | -1.0770 | -65.76 | -1.9579 |
| 4 | -1.26 | 0.6795 | -3.40 | -1.4606 |
| 5 | 0.00 | -3.3733 | -2.98 | -6.3460 |
| 6 | -55.31 | 1.8387 | -57.07 | 0.0765 |
| MD | -0.82 | -2.69 | ||
| MAD | 1.97 | 2.71 | ||
| RMSD | 2.33 | 3.64 | ||