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.
| oBLYP | oBLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 30.76 | 39.7568 | 11.17 | 20.1688 |
| 2 | -73.79 | -15.2861 | -60.39 | -1.8941 |
| 3 | 8.20 | 10.1040 | -0.22 | 1.6760 |
| 4 | 25.95 | 16.5512 | 9.64 | 0.2372 |
| 5 | -7.37 | -5.1654 | -2.47 | -0.2714 |
| 6 | -17.77 | -21.3722 | 4.05 | 0.4488 |
| MD | 4.10 | 3.39 | ||
| MAD | 18.04 | 4.12 | ||
| RMSD | 21.11 | 8.30 | ||
| max | 39.76 | 20.17 | ||
| min | -21.37 | -1.89 | ||