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 | 14.68 | 23.6787 | -4.21 | 4.7865 |
| 2 | -73.64 | -15.1403 | -60.29 | -1.7933 |
| 3 | 7.44 | 9.3381 | 1.16 | 3.0570 |
| 4 | 24.88 | 16.6807 | 13.21 | 5.0056 |
| 5 | -7.50 | -4.3961 | -3.32 | -0.2204 |
| 6 | -18.56 | -18.9553 | 0.33 | -0.0746 |
| MD | 1.87 | 1.79 | ||
| MAD | 14.70 | 2.49 | ||
| RMSD | 15.99 | 3.18 | ||