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 | -0.22 | -0.3027 | -0.07 | -0.1530 |
| 2 | -0.43 | -0.7057 | 0.05 | -0.2280 |
| 3 | -0.52 | -0.9200 | 0.24 | -0.1623 |
| 4 | -0.61 | -1.1746 | 0.50 | -0.0597 |
| 5 | -0.61 | -1.2633 | 0.72 | 0.0680 |
| 6 | -0.62 | -1.4122 | 1.00 | 0.2065 |
| MD | -0.96 | -0.05 | ||
| MAD | 0.96 | 0.15 | ||
| RMSD | 1.03 | 0.16 | ||