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.
PBE38 | PBE38-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.05 | -0.0297 | 0.13 | 0.0465 |
2 | 0.01 | -0.2651 | 0.25 | -0.0336 |
3 | -0.02 | -0.4216 | 0.36 | -0.0364 |
4 | -0.02 | -0.5761 | 0.57 | 0.0079 |
5 | -0.02 | -0.6716 | 0.68 | 0.0318 |
6 | 0.01 | -0.7809 | 0.87 | 0.0822 |
MD | -0.46 | 0.02 | ||
MAD | 0.46 | 0.04 | ||
RMSD | 0.52 | 0.05 |