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 | -0.38 | 1.5191 | -2.27 | -0.3744 |
| 2 | 5.56 | -2.1789 | 3.10 | -4.6433 |
| 3 | -68.39 | -4.5866 | -69.60 | -5.7992 |
| 4 | -0.31 | 1.6265 | -2.75 | -0.8062 |
| 5 | 2.16 | -1.2121 | -1.75 | -5.1216 |
| 6 | -59.03 | -1.8772 | -61.44 | -4.2901 |
| MD | -1.12 | -3.51 | ||
| MAD | 2.17 | 3.51 | ||
| RMSD | 2.44 | 4.10 | ||