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.
| B97 | B97-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.85 | 0.0198 | 0.71 | -0.1205 |
| 2 | 1.81 | -0.7933 | 3.01 | 0.4086 |
| 3 | 2.62 | -0.7477 | 3.66 | 0.2889 |
| 4 | 3.17 | -1.7030 | 4.63 | -0.2414 |
| 5 | 3.32 | -1.8559 | 4.89 | -0.2872 |
| 6 | 3.72 | -0.7530 | 4.68 | 0.2066 |
| 7 | 3.63 | -1.0515 | 4.70 | 0.0175 |
| 8 | 3.71 | -2.9770 | 5.72 | -0.9698 |
| 9 | 4.03 | -2.7188 | 6.11 | -0.6380 |
| 10 | 4.26 | -1.8239 | 5.82 | -0.2617 |
| 11 | 4.49 | -1.5572 | 5.99 | -0.0593 |
| 12 | 5.09 | -1.0756 | 5.82 | -0.3532 |
| 13 | 4.35 | -2.3999 | 6.19 | -0.5611 |
| 14 | 4.44 | -2.2664 | 5.83 | -0.8768 |
| 15 | 0.70 | 0.4332 | 0.28 | 0.0124 |
| 16 | 9.21 | 3.2926 | 4.88 | -1.0418 |
| 17 | 7.22 | 1.9336 | 3.56 | -1.7307 |
| MD | -0.94 | -0.37 | ||
| MAD | 1.61 | 0.48 | ||
| RMSD | 1.85 | 0.65 | ||