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 | 0.82 | 0.2179 | 0.42 | -0.1771 |
| 2 | 0.84 | 0.2310 | 0.41 | -0.2070 |
| 3 | 1.67 | 0.7075 | 0.57 | -0.3915 |
| 4 | 3.32 | 0.5027 | 2.30 | -0.5123 |
| 5 | 0.84 | 0.2420 | 0.38 | -0.2170 |
| 6 | 0.86 | 0.2576 | 0.38 | -0.2284 |
| 7 | 1.72 | 0.7859 | 0.51 | -0.4281 |
| 8 | 1.73 | 0.5528 | 0.80 | -0.3822 |
| 9 | 1.72 | 0.4206 | 0.83 | -0.4684 |
| 10 | 2.52 | 1.2737 | 0.61 | -0.6353 |
| 11 | 3.22 | 0.5861 | 2.08 | -0.5549 |
| 12 | 3.29 | 0.5472 | 2.17 | -0.5718 |
| 13 | 4.04 | 0.7596 | 2.51 | -0.7694 |
| 14 | 4.12 | 1.0419 | 2.20 | -0.8851 |
| 15 | 5.88 | 0.9542 | 3.83 | -1.0958 |
| MD | 0.61 | -0.50 | ||
| MAD | 0.61 | 0.50 | ||
| RMSD | 0.68 | 0.56 | ||
| max | 1.27 | -0.18 | ||
| min | 0.22 | -1.10 | ||