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 | -0.41 | 1.4895 | -2.46 | -0.5567 |
| 2 | 5.28 | -2.4649 | 1.74 | -6.0015 |
| 3 | -52.10 | 11.7012 | -53.99 | 9.8082 |
| 4 | -0.77 | 1.1702 | -3.42 | -1.4822 |
| 5 | 1.74 | -1.6288 | -3.37 | -6.7389 |
| 6 | -41.17 | 15.9812 | -44.65 | 12.4980 |
| MD | 4.37 | 1.25 | ||
| MAD | 5.74 | 6.18 | ||
| RMSD | 8.21 | 7.49 | ||