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.
PBEsol | PBEsol-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.09 | 0.0095 | 0.15 | 0.0666 |
2 | 0.10 | -0.1845 | 0.25 | -0.0341 |
3 | 0.09 | -0.3051 | 0.34 | -0.0614 |
4 | 0.18 | -0.3796 | 0.55 | -0.0146 |
5 | 0.22 | -0.4271 | 0.66 | 0.0115 |
6 | 0.25 | -0.5354 | 0.79 | 0.0012 |
MD | -0.30 | -0.01 | ||
MAD | 0.31 | 0.03 | ||
RMSD | 0.35 | 0.04 |