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 | 3.01 | -0.1570 | 4.06 | 0.8860 |
| 2 | 5.38 | 0.3573 | 5.96 | 0.9393 |
| 3 | 18.44 | -0.1670 | 20.33 | 1.7200 |
| 4 | 14.98 | -0.9784 | 16.97 | 1.0145 |
| 5 | 18.65 | -1.9976 | 21.15 | 0.5024 |
| 6 | 15.51 | -1.1990 | 18.49 | 1.7810 |
| 7 | 14.50 | -1.8699 | 17.68 | 1.3081 |
| 8 | 0.11 | -0.4225 | 0.73 | 0.2005 |
| 9 | 0.31 | -1.2016 | 1.91 | 0.4025 |
| 10 | 0.07 | -1.4297 | 1.71 | 0.2073 |
| 11 | -1.71 | -4.4435 | 2.57 | -0.1585 |
| 12 | -0.61 | -5.0309 | 4.05 | -0.3739 |
| 13 | 2.96 | -7.1559 | 9.73 | -0.3949 |
| 14 | -2.07 | -7.2919 | 4.33 | -0.8869 |
| 15 | 1.67 | -10.5608 | 11.59 | -0.6448 |
| 16 | 1.19 | -0.3373 | 1.94 | 0.4088 |
| 17 | 2.38 | -0.9021 | 4.13 | 0.8519 |
| 18 | 1.07 | -1.2797 | 2.78 | 0.4293 |
| 19 | 2.87 | -1.5886 | 5.19 | 0.7335 |
| 20 | 0.18 | -2.5639 | 2.91 | 0.1661 |
| 21 | 2.17 | -3.5606 | 6.15 | 0.4185 |
| 22 | 4.08 | -2.9686 | 7.15 | 0.0974 |
| MD | -2.58 | 0.44 | ||
| MAD | 2.61 | 0.66 | ||
| RMSD | 3.74 | 0.81 | ||
| max | 0.36 | 1.78 | ||
| min | -10.56 | -0.89 | ||