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 | 1.69 | 2.6878 | 2.05 | 3.0498 |
| 2 | -44.62 | -31.3161 | -33.59 | -20.2861 |
| 3 | -1.46 | 12.8390 | -1.50 | 12.8040 |
| 4 | 10.78 | 29.9793 | -8.74 | 10.4603 |
| 5 | 10.62 | 30.1166 | 8.47 | 27.9686 |
| 6 | -25.20 | 1.7020 | -26.19 | 0.7070 |
| 7 | -23.35 | 14.7479 | -25.52 | 12.5819 |
| 8 | -104.15 | -15.7478 | -104.22 | -15.8218 |
| 9 | -76.37 | 24.6323 | -80.18 | 20.8173 |
| MD | 7.74 | 5.81 | ||
| MAD | 18.20 | 13.83 | ||
| RMSD | 21.17 | 16.05 | ||
| max | 30.12 | 27.97 | ||
| min | -31.32 | -20.29 | ||