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 | -0.67 | 0.3253 | -0.54 | 0.4557 |
2 | -14.50 | -1.1952 | -12.54 | 0.7638 |
3 | -15.94 | -1.6391 | -15.95 | -1.6469 |
4 | -11.44 | 7.7576 | -16.49 | 2.7077 |
5 | -16.65 | 2.8533 | -16.79 | 2.7097 |
6 | -24.50 | 2.4026 | -24.85 | 2.0484 |
7 | -33.78 | 4.3169 | -34.51 | 3.5916 |
8 | -96.68 | -8.2754 | -96.71 | -8.3054 |
9 | -93.37 | 7.6324 | -95.87 | 5.1257 |
MD | 1.58 | 0.83 | ||
MAD | 4.04 | 3.04 | ||
RMSD | 4.99 | 3.81 |