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 | 0.93 | -0.5929 | 1.30 | -0.2219 |
| 2 | 3.08 | 1.4721 | 3.03 | 1.4171 |
| 3 | 3.19 | 1.2399 | 3.51 | 1.5629 |
| 4 | 2.41 | 0.6136 | 2.62 | 0.8246 |
| 5 | 1.93 | -0.1720 | 2.11 | 0.0100 |
| 6 | 3.36 | 1.4270 | 3.34 | 1.4110 |
| 7 | 1.77 | -0.4040 | 2.13 | -0.0430 |
| 8 | 1.94 | -0.4216 | 2.20 | -0.1586 |
| 9 | 3.44 | 0.8820 | 3.55 | 0.9900 |
| 10 | 4.01 | 1.3338 | 4.02 | 1.3468 |
| MD | 0.54 | 0.71 | ||
| MAD | 0.86 | 0.80 | ||
| RMSD | 0.97 | 1.00 | ||
| max | 1.47 | 1.56 | ||
| min | -0.59 | -0.22 | ||