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 | 81.84 | 24.3986 | 81.84 | 24.3996 |
| 2 | 46.54 | 11.2037 | 48.26 | 12.9237 |
| 3 | 56.88 | 19.6304 | 57.77 | 20.5194 |
| 4 | 38.59 | 3.3090 | 42.69 | 7.4120 |
| 5 | 25.75 | 3.1770 | 27.55 | 4.9770 |
| 6 | 20.16 | 21.1748 | 19.85 | 20.8598 |
| 7 | 2.46 | 1.3828 | 3.26 | 2.1818 |
| 8 | 1.67 | -7.8286 | 6.20 | -3.2956 |
| 9 | 15.49 | 4.9880 | 16.32 | 5.8220 |
| 10 | 64.94 | -4.6223 | 65.47 | -4.0923 |
| 11 | 127.46 | 33.1045 | 127.77 | 33.4105 |
| MD | 9.99 | 11.37 | ||
| MAD | 12.26 | 12.72 | ||
| RMSD | 15.90 | 16.18 | ||
| max | 33.10 | 33.41 | ||
| min | -7.83 | -4.09 | ||