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 | 34.79 | 43.7868 | 12.70 | 21.6987 |
| 2 | -76.13 | -17.6284 | -59.58 | -1.0807 |
| 3 | 11.30 | 13.2027 | 2.28 | 4.1836 |
| 4 | 32.34 | 24.1419 | 15.27 | 7.0706 |
| 5 | -8.50 | -5.4036 | -3.44 | -0.3357 |
| 6 | -24.63 | -25.0332 | -0.87 | -1.2653 |
| MD | 5.51 | 5.05 | ||
| MAD | 21.53 | 5.94 | ||
| RMSD | 24.63 | 9.50 | ||