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 | -0.05 | -0.1333 | 0.08 | 0.0040 |
| 2 | -0.26 | -0.5421 | 0.23 | -0.0537 |
| 3 | -0.38 | -0.7797 | 0.36 | -0.0435 |
| 4 | -0.41 | -0.9720 | 0.63 | 0.0749 |
| 5 | -0.41 | -1.0561 | 0.79 | 0.1446 |
| 6 | -0.44 | -1.2262 | 0.97 | 0.1820 |
| MD | -0.78 | 0.05 | ||
| MAD | 0.78 | 0.08 | ||
| RMSD | 0.86 | 0.10 | ||