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 | 35.05 | -3.3484 | 35.53 | -2.8720 |
| 2 | 21.38 | -3.6244 | 22.95 | -2.0515 |
| 3 | 14.31 | -4.8874 | 16.75 | -2.4484 |
| 4 | 69.98 | -13.2206 | 73.85 | -9.3549 |
| 5 | 34.18 | -20.4230 | 44.50 | -10.0991 |
| 6 | 28.31 | -18.7899 | 40.29 | -6.8056 |
| MD | -10.72 | -5.61 | ||
| MAD | 10.72 | 5.61 | ||
| RMSD | 12.87 | 6.51 | ||