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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| OPBE | OPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.22 | 3.1208 | -1.70 | 0.1979 |
| 2 | 7.39 | -0.3497 | 1.64 | -6.1008 |
| 3 | -57.69 | 6.1055 | -61.20 | 2.6010 |
| 4 | 1.58 | 3.5154 | -2.20 | -0.2577 |
| 5 | 5.04 | 1.6748 | -2.85 | -6.2218 |
| 6 | -46.13 | 11.0235 | -52.11 | 5.0401 |
| MD | 4.18 | -0.79 | ||
| MAD | 4.30 | 3.40 | ||
| RMSD | 5.54 | 4.25 | ||