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.
| oPBE | oPBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 77.74 | 20.3007 | 77.74 | 20.3017 |
| 2 | 44.77 | 9.4262 | 46.49 | 11.1462 |
| 3 | 54.71 | 17.4623 | 55.60 | 18.3513 |
| 4 | 38.78 | 3.4996 | 42.88 | 7.6026 |
| 5 | 25.93 | 3.3606 | 27.73 | 5.1606 |
| 6 | 20.51 | 21.5158 | 20.19 | 21.2008 |
| 7 | 1.93 | 0.8535 | 2.73 | 1.6525 |
| 8 | 2.88 | -6.6240 | 7.41 | -2.0910 |
| 9 | 14.48 | 3.9789 | 15.31 | 4.8129 |
| 10 | 66.08 | -3.4780 | 66.61 | -2.9480 |
| 11 | 123.68 | 29.3203 | 123.99 | 29.6263 |
| MD | 9.06 | 10.44 | ||
| MAD | 10.89 | 11.35 | ||
| RMSD | 14.22 | 14.53 | ||
| max | 29.32 | 29.63 | ||
| min | -6.62 | -2.95 | ||