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.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.07 | -0.0054 | 0.16 | 0.0796 |
| 2 | 0.04 | -0.2354 | 0.28 | -0.0017 |
| 3 | 0.01 | -0.3933 | 0.38 | -0.0176 |
| 4 | 0.01 | -0.5478 | 0.57 | 0.0120 |
| 5 | 0.00 | -0.6452 | 0.68 | 0.0264 |
| 6 | 0.04 | -0.7529 | 0.86 | 0.0675 |
| MD | -0.43 | 0.03 | ||
| MAD | 0.43 | 0.03 | ||
| RMSD | 0.50 | 0.04 | ||