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 | 0.92 | 0.3220 | 0.46 | -0.1420 |
| 2 | 0.95 | 0.3345 | 0.44 | -0.1765 |
| 3 | 1.99 | 1.0264 | 0.68 | -0.2816 |
| 4 | 3.53 | 0.7162 | 2.34 | -0.4738 |
| 5 | 0.95 | 0.3547 | 0.41 | -0.1823 |
| 6 | 0.97 | 0.3706 | 0.41 | -0.1924 |
| 7 | 2.07 | 1.1326 | 0.63 | -0.3084 |
| 8 | 1.97 | 0.7908 | 0.87 | -0.3032 |
| 9 | 1.93 | 0.6269 | 0.90 | -0.4011 |
| 10 | 3.08 | 1.8326 | 0.79 | -0.4594 |
| 11 | 3.49 | 0.8547 | 2.15 | -0.4803 |
| 12 | 3.53 | 0.7859 | 2.22 | -0.5191 |
| 13 | 4.41 | 1.1251 | 2.65 | -0.6379 |
| 14 | 4.57 | 1.4873 | 2.23 | -0.8557 |
| 15 | 6.28 | 1.3528 | 3.83 | -1.0972 |
| MD | 0.87 | -0.43 | ||
| MAD | 0.87 | 0.43 | ||
| RMSD | 0.98 | 0.51 | ||
| max | 1.83 | -0.14 | ||
| min | 0.32 | -1.10 | ||