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 | -29.59 | 14.2116 | -33.63 | 10.1656 |
| 2 | -49.42 | 9.8845 | -51.40 | 7.9015 |
| 3 | -11.60 | 18.4039 | -16.73 | 13.2659 |
| 4 | -18.99 | 14.1068 | -22.07 | 11.0348 |
| 5 | -18.75 | 17.7464 | -24.79 | 11.7124 |
| 6 | -34.01 | 14.1888 | -37.70 | 10.5018 |
| 7 | 8.25 | 22.6527 | 1.45 | 15.8507 |
| 8 | 6.01 | 22.2074 | -0.32 | 15.8844 |
| 9 | 5.71 | 22.9145 | -1.41 | 15.7905 |
| 10 | 3.08 | 22.2817 | -3.52 | 15.6787 |
| 11 | -8.68 | 22.9249 | -16.74 | 14.8559 |
| 12 | -9.57 | 22.5293 | -17.61 | 14.4903 |
| 13 | -10.93 | 23.1665 | -19.36 | 14.7435 |
| 14 | -11.78 | 22.6229 | -20.15 | 14.2509 |
| MD | 19.27 | 13.29 | ||
| MAD | 19.27 | 13.29 | ||
| RMSD | 19.75 | 13.52 | ||
| max | 23.17 | 15.88 | ||
| min | 9.88 | 7.90 | ||