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 | -2.05 | -0.1536 | -3.11 | -1.2116 |
| 2 | -1.81 | -9.5462 | -2.84 | -10.5802 |
| 3 | -62.21 | 1.5913 | -62.65 | 1.1523 |
| 4 | -2.81 | -0.8715 | -4.20 | -2.2645 |
| 5 | -4.80 | -8.1699 | -6.69 | -10.0619 |
| 6 | -51.11 | 6.0360 | -52.29 | 4.8590 |
| MD | -1.85 | -3.02 | ||
| MAD | 4.39 | 5.02 | ||
| RMSD | 5.74 | 6.39 | ||
| max | 6.04 | 4.86 | ||
| min | -9.55 | -10.58 | ||