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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.01 | -0.0914 | 0.12 | 0.0401 |
| 2 | -0.19 | -0.4733 | 0.26 | -0.0219 |
| 3 | -0.31 | -0.7139 | 0.35 | -0.0466 |
| 4 | -0.40 | -0.9581 | 0.53 | -0.0261 |
| 5 | -0.43 | -1.0799 | 0.64 | -0.0143 |
| 6 | -0.44 | -1.2284 | 0.81 | 0.0151 |
| MD | -0.76 | -0.01 | ||
| MAD | 0.76 | 0.03 | ||
| RMSD | 0.85 | 0.03 | ||