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 | 38.31 | -0.0868 | 38.61 | 0.2132 |
| 2 | 23.23 | -1.7676 | 24.47 | -0.5323 |
| 3 | 15.98 | -3.2157 | 17.90 | -1.2997 |
| 4 | 84.29 | 1.0923 | 87.47 | 4.2747 |
| 5 | 48.17 | -6.4347 | 57.04 | 2.4416 |
| 6 | 40.48 | -6.6168 | 53.89 | 6.7933 |
| MD | -2.84 | 1.98 | ||
| MAD | 3.20 | 2.59 | ||
| RMSD | 4.08 | 3.47 | ||