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 | 36.43 | 0.6317 | 36.85 | 1.0489 |
2 | 49.38 | -3.2200 | 49.99 | -2.6111 |
3 | 29.37 | -2.0299 | 31.06 | -0.3448 |
4 | 26.07 | -2.3325 | 28.46 | 0.0629 |
5 | 35.62 | -2.1802 | 36.76 | -1.0437 |
6 | 27.37 | -2.6279 | 29.13 | -0.8722 |
7 | 18.30 | -3.1016 | 20.76 | -0.6359 |
MD | -2.12 | -0.63 | ||
MAD | 2.30 | 0.95 | ||
RMSD | 2.44 | 1.21 |