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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.01 | -0.0869 | 0.13 | 0.0543 |
| 2 | -0.23 | -0.5097 | 0.27 | -0.0071 |
| 3 | -0.38 | -0.7815 | 0.38 | -0.0215 |
| 4 | -0.48 | -1.0429 | 0.60 | 0.0374 |
| 5 | -0.50 | -1.1519 | 0.74 | 0.0912 |
| 6 | -0.56 | -1.3521 | 0.90 | 0.1093 |
| MD | -0.82 | 0.04 | ||
| MAD | 0.82 | 0.05 | ||
| RMSD | 0.92 | 0.06 | ||