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. J. Chem. Theory Comput. 2011, 7, 291-309.
| B3LYP | B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -28.81 | 3.0258 | -29.96 | 1.8810 |
| 2 | -2.48 | -2.4211 | -1.75 | -1.6912 |
| 3 | 37.29 | 0.0246 | 37.66 | 0.3868 |
| 4 | -10.28 | 8.6604 | -13.03 | 5.9062 |
| 5 | -41.22 | 7.0550 | -43.01 | 5.2580 |
| 6 | -28.10 | 16.9571 | -35.27 | 9.7950 |
| 7 | -22.30 | 2.1028 | -23.40 | 0.9984 |
| 8 | 40.19 | -0.2149 | 39.22 | -1.1813 |
| 9 | -11.12 | 3.4771 | -14.22 | 0.3761 |
| 10 | 19.79 | 0.9880 | 17.01 | -1.7947 |
| 11 | -20.19 | 10.6110 | -26.99 | 3.8138 |
| 12 | 15.55 | -2.0527 | 14.17 | -3.4252 |
| MD | 4.02 | 1.69 | ||
| MAD | 4.80 | 3.04 | ||
| RMSD | 6.84 | 4.05 | ||