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.
SSB | SSB-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.18 | 0.0973 | 0.27 | 0.1906 |
2 | 0.20 | -0.0800 | 0.42 | 0.1416 |
3 | 0.17 | -0.2333 | 0.49 | 0.0899 |
4 | 0.16 | -0.3950 | 0.62 | 0.0593 |
5 | 0.18 | -0.4742 | 0.71 | 0.0626 |
6 | 0.16 | -0.6276 | 0.81 | 0.0174 |
MD | -0.29 | 0.09 | ||
MAD | 0.32 | 0.09 | ||
RMSD | 0.38 | 0.11 |