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 | 0.57 | -0.9538 | 0.94 | -0.5818 |
| 2 | 2.47 | 0.8577 | 2.49 | 0.8847 |
| 3 | 2.86 | 0.9157 | 3.41 | 1.4647 |
| 4 | 1.59 | -0.2029 | 1.91 | 0.1101 |
| 5 | 1.72 | -0.3804 | 1.96 | -0.1404 |
| 6 | 2.86 | 0.9236 | 2.99 | 1.0606 |
| 7 | 1.28 | -0.8968 | 1.54 | -0.6388 |
| 8 | 1.48 | -0.8780 | 1.59 | -0.7690 |
| 9 | 2.52 | -0.0423 | 2.57 | 0.0097 |
| 10 | 3.34 | 0.6703 | 3.41 | 0.7313 |
| MD | 0.00 | 0.21 | ||
| MAD | 0.67 | 0.64 | ||
| RMSD | 0.74 | 0.77 | ||
| max | 0.92 | 1.46 | ||
| min | -0.95 | -0.77 | ||