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 | 0.37 | 9.3705 | -7.98 | 1.0249 |
2 | -63.97 | -5.4665 | -58.89 | -0.3886 |
3 | 1.33 | 3.2342 | -1.14 | 0.7597 |
4 | 13.12 | 4.9231 | 8.29 | 0.0922 |
5 | -5.04 | -1.9384 | -2.91 | 0.1944 |
6 | -7.18 | -7.5777 | 1.01 | 0.6125 |
MD | 0.42 | 0.38 | ||
MAD | 5.42 | 0.51 | ||
RMSD | 5.97 | 0.61 |