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 | 0.93 | -0.5937 | 1.57 | 0.0494 |
| 2 | 2.53 | 0.9203 | 2.43 | 0.8257 |
| 3 | 2.77 | 0.8219 | 3.15 | 1.2037 |
| 4 | 1.91 | 0.1173 | 2.43 | 0.6350 |
| 5 | 1.90 | -0.1944 | 2.24 | 0.1458 |
| 6 | 2.82 | 0.8845 | 2.81 | 0.8743 |
| 7 | 1.53 | -0.6469 | 2.04 | -0.1406 |
| 8 | 1.77 | -0.5908 | 2.12 | -0.2430 |
| 9 | 3.05 | 0.4836 | 3.27 | 0.7118 |
| 10 | 3.45 | 0.7798 | 3.57 | 0.8941 |
| MD | 0.20 | 0.50 | ||
| MAD | 0.60 | 0.57 | ||
| RMSD | 0.66 | 0.69 | ||