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 | -2.33 | -3.6292 | 1.15 | -0.1549 |
| 2 | -3.50 | -5.4672 | 1.80 | -0.1673 |
| 3 | -5.13 | -7.9214 | 2.52 | -0.2657 |
| 4 | -6.70 | -10.3804 | 3.33 | -0.3491 |
| 5 | -8.38 | -12.9882 | 4.11 | -0.4959 |
| 6 | -10.21 | -15.8070 | 5.16 | -0.4421 |
| MD | -9.37 | -0.31 | ||
| MAD | 9.37 | 0.31 | ||
| RMSD | 10.26 | 0.34 | ||