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 | 76.13 | 18.6887 | 76.17 | 18.7270 |
| 2 | 42.35 | 7.0055 | 46.17 | 10.8345 |
| 3 | 51.72 | 14.4709 | 55.30 | 18.0477 |
| 4 | 38.65 | 3.3695 | 47.54 | 12.2629 |
| 5 | 27.61 | 5.0450 | 33.01 | 10.4393 |
| 6 | 21.04 | 22.0513 | 19.66 | 20.6743 |
| 7 | 0.50 | -0.5840 | 1.66 | 0.5788 |
| 8 | 1.98 | -7.5212 | 2.44 | -7.0609 |
| 9 | 11.23 | 0.7255 | 14.40 | 3.8990 |
| 10 | 65.34 | -4.2169 | 70.37 | 0.8091 |
| 11 | 116.85 | 22.4906 | 117.14 | 22.7775 |
| MD | 7.41 | 10.18 | ||
| MAD | 9.65 | 11.46 | ||
| RMSD | 12.47 | 13.70 | ||