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.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 25.83 | 34.8300 | 13.56 | 22.5600 |
| 2 | -71.44 | -12.9447 | -63.34 | -4.8383 |
| 3 | 6.57 | 8.4738 | 2.87 | 4.7732 |
| 4 | 22.67 | 14.4681 | 15.57 | 7.3712 |
| 5 | -6.30 | -3.2010 | -3.42 | -0.3231 |
| 6 | -13.17 | -13.5680 | -1.18 | -1.5768 |
| MD | 4.68 | 4.66 | ||
| MAD | 14.58 | 6.91 | ||
| RMSD | 17.59 | 10.10 | ||