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 | 168.38 | 0.5757 | 169.07 | 1.2687 |
| 2 | 196.88 | 3.4838 | 197.36 | 3.9578 |
| 3 | 214.71 | 5.0091 | 215.22 | 5.5191 |
| 4 | 226.17 | 6.4693 | 226.71 | 7.0053 |
| 5 | 211.17 | -0.7267 | 211.33 | -0.5727 |
| 6 | 171.46 | -0.1358 | 171.55 | -0.0538 |
| 7 | 159.40 | 1.9970 | 159.85 | 2.4490 |
| 8 | 157.80 | 0.9999 | 158.05 | 1.2539 |
| 9 | 190.61 | -2.0900 | 190.98 | -1.7220 |
| 10 | 175.24 | 1.0389 | 175.66 | 1.4559 |
| 11 | 139.85 | 2.0484 | 140.02 | 2.2154 |
| 12 | 107.00 | 0.6985 | 107.00 | 0.6995 |
| MD | 1.61 | 1.96 | ||
| MAD | 2.11 | 2.35 | ||
| RMSD | 2.81 | 3.10 | ||
| max | 6.47 | 7.01 | ||
| min | -2.09 | -1.72 | ||