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 | 1.63 | 2.6264 | 1.99 | 2.9884 |
| 2 | -24.49 | -11.1857 | -13.46 | -0.1557 |
| 3 | -1.46 | 12.8352 | -1.50 | 12.8002 |
| 4 | 7.50 | 26.7049 | -12.01 | 7.1859 |
| 5 | -6.54 | 12.9646 | -8.68 | 10.8166 |
| 6 | -12.82 | 14.0809 | -13.81 | 13.0859 |
| 7 | -27.26 | 10.8448 | -29.42 | 8.6788 |
| 8 | -111.57 | -23.1705 | -111.64 | -23.2445 |
| 9 | -84.54 | 16.4596 | -88.36 | 12.6446 |
| MD | 6.91 | 4.98 | ||
| MAD | 14.54 | 10.18 | ||
| RMSD | 15.99 | 11.96 | ||
| max | 26.70 | 13.09 | ||
| min | -23.17 | -23.24 | ||