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 | 0.35 | -0.9469 | 1.80 | 0.4975 |
2 | 0.31 | -1.6629 | 2.54 | 0.5734 |
3 | 0.28 | -2.5062 | 3.59 | 0.7963 |
4 | 0.24 | -3.4384 | 4.53 | 0.8535 |
5 | 0.13 | -4.4823 | 5.49 | 0.8826 |
6 | -0.12 | -5.7172 | 6.22 | 0.6156 |
MD | -3.13 | 0.70 | ||
MAD | 3.13 | 0.70 | ||
RMSD | 3.52 | 0.72 |