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 | 0.89 | 0.0574 | 0.75 | -0.0846 |
| 2 | 2.29 | -0.3129 | 3.17 | 0.5681 |
| 3 | 3.14 | -0.2275 | 3.86 | 0.4925 |
| 4 | 4.18 | -0.6865 | 5.05 | 0.1795 |
| 5 | 4.35 | -0.8289 | 5.41 | 0.2281 |
| 6 | 4.79 | 0.3214 | 5.16 | 0.6864 |
| 7 | 4.78 | 0.0956 | 5.15 | 0.4706 |
| 8 | 5.36 | -1.3276 | 6.52 | -0.1666 |
| 9 | 5.65 | -1.0987 | 6.78 | 0.0343 |
| 10 | 5.59 | -0.4869 | 6.35 | 0.2671 |
| 11 | 5.77 | -0.2798 | 6.55 | 0.5032 |
| 12 | 5.82 | -0.3463 | 5.98 | -0.1893 |
| 13 | 5.83 | -0.9202 | 6.90 | 0.1508 |
| 14 | 5.85 | -0.8572 | 6.49 | -0.2182 |
| 15 | 0.30 | 0.0337 | 0.17 | -0.1033 |
| 16 | 7.07 | 1.1521 | 4.47 | -1.4469 |
| 17 | 4.99 | -0.3047 | 2.20 | -3.0937 |
| MD | -0.35 | -0.10 | ||
| MAD | 0.55 | 0.52 | ||
| RMSD | 0.68 | 0.89 | ||
| max | 1.15 | 0.69 | ||
| min | -1.33 | -3.09 | ||