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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.24 | 1.6611 | -2.18 | -0.2834 |
| 2 | 3.35 | -4.3869 | 1.37 | -6.3656 |
| 3 | -68.48 | -4.6847 | -69.48 | -5.6779 |
| 4 | -0.40 | 1.5385 | -2.89 | -0.9453 |
| 5 | 0.05 | -3.3219 | -3.27 | -6.6449 |
| 6 | -58.68 | -1.5302 | -60.72 | -3.5676 |
| MD | -1.79 | -3.91 | ||
| MAD | 2.85 | 3.91 | ||
| RMSD | 3.15 | 4.67 | ||