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 | -1.40 | 7.6047 | -6.93 | 2.0713 |
2 | -63.42 | -4.9206 | -59.50 | -1.0005 |
3 | 1.18 | 3.0771 | -0.80 | 1.0976 |
4 | 13.86 | 5.6605 | 10.21 | 2.0120 |
5 | -4.84 | -1.7394 | -3.57 | -0.4660 |
6 | -6.88 | -7.2808 | -1.14 | -1.5435 |
MD | 0.40 | 0.36 | ||
MAD | 5.05 | 1.37 | ||
RMSD | 5.47 | 1.48 |