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 | -1.11 | -2.4106 | 1.47 | 0.1656 |
| 2 | -1.68 | -3.6523 | 2.25 | 0.2799 |
| 3 | -2.52 | -5.3052 | 3.18 | 0.3892 |
| 4 | -3.30 | -6.9750 | 4.17 | 0.4879 |
| 5 | -4.17 | -8.7760 | 5.13 | 0.5165 |
| 6 | -5.18 | -10.7794 | 6.21 | 0.6072 |
| MD | -6.32 | 0.41 | ||
| MAD | 6.32 | 0.41 | ||
| RMSD | 6.94 | 0.43 | ||