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 | 25.59 | 34.5928 | 2.64 | 11.6398 |
| 2 | -76.74 | -18.2432 | -61.29 | -2.7892 |
| 3 | 8.45 | 10.3483 | -2.48 | -0.5847 |
| 4 | 26.89 | 17.4945 | 5.37 | -4.0315 |
| 5 | -7.51 | -5.3133 | -1.78 | 0.4237 |
| 6 | -18.13 | -21.7340 | 6.31 | 2.7100 |
| MD | 2.86 | 1.23 | ||
| MAD | 17.95 | 3.70 | ||
| RMSD | 20.18 | 5.28 | ||
| max | 34.59 | 11.64 | ||
| min | -21.73 | -4.03 | ||