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. J. Chem. Theory Comput. 2011, 7, 291-309.
DSD-BLYP | DSD-BLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 1.23 | -0.2955 | 1.46 | -0.0584 |
2 | 1.57 | -0.0345 | 1.51 | -0.0941 |
3 | 1.86 | -0.0835 | 1.97 | 0.0205 |
4 | 1.49 | -0.3019 | 1.65 | -0.1459 |
5 | 2.01 | -0.0855 | 2.12 | 0.0239 |
6 | 1.93 | -0.0018 | 1.86 | -0.0776 |
7 | 1.99 | -0.1852 | 2.15 | -0.0257 |
8 | 2.18 | -0.1788 | 2.30 | -0.0601 |
9 | 2.29 | -0.2707 | 2.32 | -0.2405 |
10 | 2.60 | -0.0784 | 2.56 | -0.1132 |
MD | -0.15 | -0.08 | ||
MAD | 0.15 | 0.09 | ||
RMSD | 0.18 | 0.11 |