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 | 38.62 | 0.2247 | 39.18 | 0.7766 |
| 2 | 22.32 | -2.6780 | 25.12 | 0.1192 |
| 3 | 13.62 | -5.5752 | 17.84 | -1.3578 |
| 4 | 88.44 | 5.2398 | 95.96 | 12.7610 |
| 5 | 49.51 | -5.0860 | 69.44 | 14.8430 |
| 6 | 39.90 | -7.2047 | 60.76 | 13.6584 |
| MD | -2.51 | 6.80 | ||
| MAD | 4.33 | 7.25 | ||
| RMSD | 4.89 | 9.77 | ||