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 | -2.19 | -3.4769 | 1.32 | 0.0309 |
| 2 | -0.95 | -3.3657 | 1.64 | -0.7755 |
| 3 | -2.04 | -3.4415 | 1.16 | -0.2440 |
| 4 | -1.37 | -2.2174 | 0.84 | -0.0119 |
| 5 | -1.65 | -2.8136 | 1.08 | -0.0775 |
| 6 | -2.10 | -3.5208 | 0.92 | -0.5043 |
| 7 | -0.53 | -1.2212 | 0.58 | -0.1057 |
| 8 | -2.68 | -3.9975 | 1.03 | -0.2938 |
| 9 | -1.24 | -1.9192 | 0.82 | 0.1359 |
| 10 | -0.82 | -1.2598 | -0.03 | -0.4735 |
| 11 | -1.60 | -2.4040 | 0.97 | 0.1665 |
| 12 | -1.86 | -2.8962 | 1.47 | 0.4281 |
| 13 | -2.64 | -3.9339 | 1.68 | 0.3909 |
| 14 | -1.45 | -2.1487 | 0.90 | 0.2006 |
| 15 | -2.79 | -4.0933 | 0.61 | -0.6913 |
| 16 | -0.30 | -2.0036 | 1.06 | -0.6407 |
| 17 | -0.85 | -1.9903 | 0.99 | -0.1462 |
| 18 | -0.04 | -2.2391 | 2.01 | -0.1866 |
| 19 | -0.22 | -2.2950 | 2.13 | 0.0568 |
| 20 | -0.80 | -2.4357 | 1.86 | 0.2156 |
| 21 | -0.89 | -3.6865 | 1.77 | -1.0276 |
| 22 | -1.72 | -2.2953 | 0.72 | 0.1406 |
| 23 | -0.86 | -1.5435 | 0.30 | -0.3817 |
| 24 | -1.26 | -1.7627 | 0.41 | -0.0915 |
| 25 | -1.72 | -2.9573 | 0.81 | -0.4263 |
| 26 | -1.78 | -3.0244 | 0.92 | -0.3186 |
| 27 | -1.39 | -2.2296 | 1.13 | 0.2938 |
| 28 | -0.18 | -3.4699 | 2.61 | -0.6751 |
| MD | -2.67 | -0.18 | ||
| MAD | 2.67 | 0.33 | ||
| RMSD | 2.79 | 0.41 | ||