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.
| oPBE | oPBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 34.96 | -0.8392 | 36.16 | 0.3578 |
| 2 | 40.21 | -12.3869 | 42.40 | -10.2039 |
| 3 | 22.11 | -9.2916 | 25.46 | -5.9366 |
| 4 | 18.96 | -9.4353 | 24.11 | -4.2913 |
| 5 | 32.19 | -5.6109 | 35.53 | -2.2659 |
| 6 | 22.28 | -7.7173 | 27.83 | -2.1703 |
| 7 | 11.32 | -10.0781 | 19.51 | -1.8851 |
| MD | -7.91 | -3.77 | ||
| MAD | 7.91 | 3.87 | ||
| RMSD | 8.64 | 4.95 | ||
| max | -0.84 | 0.36 | ||
| min | -12.39 | -10.20 | ||