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.
TPSSh | TPSSh-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.06 | -0.0249 | 0.17 | 0.0898 |
2 | -0.06 | -0.3427 | 0.27 | -0.0146 |
3 | -0.15 | -0.5516 | 0.36 | -0.0351 |
4 | -0.20 | -0.7643 | 0.55 | -0.0051 |
5 | -0.23 | -0.8753 | 0.68 | 0.0320 |
6 | -0.22 | -1.0114 | 0.88 | 0.0924 |
MD | -0.60 | 0.03 | ||
MAD | 0.60 | 0.04 | ||
RMSD | 0.68 | 0.06 |