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 | -5.80 | -5.9361 | -0.84 | -0.9838 |
| 2 | -2.49 | -3.3881 | -0.50 | -1.3954 |
| 3 | -6.91 | -8.0620 | 0.86 | -0.2942 |
| 4 | -4.03 | -4.8173 | -0.20 | -0.9928 |
| 5 | -6.00 | -7.3110 | 0.85 | -0.4635 |
| 6 | -1.33 | -3.1952 | 0.45 | -1.4157 |
| 7 | -0.05 | -2.4220 | 1.52 | -0.8531 |
| 8 | -5.63 | -7.7009 | 1.66 | -0.4111 |
| 9 | -3.44 | -5.9493 | 1.00 | -1.5092 |
| 10 | -3.23 | -5.2737 | 0.95 | -1.0903 |
| MD | -5.41 | -0.94 | ||
| MAD | 5.41 | 0.94 | ||
| RMSD | 5.72 | 1.03 | ||