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 | -1.16 | -2.4626 | 1.29 | -0.0119 |
| 2 | -1.64 | -3.6052 | 2.05 | 0.0826 |
| 3 | -2.27 | -5.0557 | 3.16 | 0.3655 |
| 4 | -2.86 | -6.5388 | 4.20 | 0.5170 |
| 5 | -3.51 | -8.1187 | 5.28 | 0.6693 |
| 6 | -4.10 | -9.6983 | 6.39 | 0.7932 |
| MD | -5.91 | 0.40 | ||
| MAD | 5.91 | 0.41 | ||
| RMSD | 6.42 | 0.50 | ||