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 | 0.16 | -1.3649 | 1.49 | -0.0275 |
| 2 | 2.90 | 1.2904 | 2.99 | 1.3833 |
| 3 | 3.48 | 1.5327 | 4.06 | 2.1089 |
| 4 | 1.61 | -0.1843 | 2.93 | 1.1302 |
| 5 | 1.71 | -0.3849 | 2.30 | 0.2052 |
| 6 | 3.47 | 1.5399 | 3.42 | 1.4829 |
| 7 | 0.89 | -1.2859 | 2.23 | 0.0534 |
| 8 | 1.22 | -1.1393 | 2.31 | -0.0490 |
| 9 | 2.83 | 0.2661 | 3.69 | 1.1249 |
| 10 | 3.79 | 1.1163 | 4.07 | 1.4007 |
| MD | 0.14 | 0.88 | ||
| MAD | 1.01 | 0.90 | ||
| RMSD | 1.13 | 1.15 | ||