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.
| PBE | PBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.46 | 2.4615 | 1.81 | 2.8065 |
| 2 | -9.37 | 3.9280 | -1.04 | 12.2640 |
| 3 | -1.27 | 13.0302 | -1.36 | 12.9432 |
| 4 | -2.49 | 16.7121 | -19.03 | 0.1671 |
| 5 | -17.39 | 2.1096 | -20.03 | -0.5284 |
| 6 | -7.66 | 19.2445 | -7.98 | 18.9235 |
| 7 | -33.28 | 4.8249 | -35.28 | 2.8198 |
| 8 | -122.92 | -34.5203 | -123.03 | -34.6253 |
| 9 | -100.61 | 0.3884 | -104.61 | -3.6086 |
| MD | 3.13 | 1.24 | ||
| MAD | 10.80 | 9.85 | ||
| RMSD | 15.13 | 14.55 | ||
| max | 19.24 | 18.92 | ||
| min | -34.52 | -34.63 | ||