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.
B3LYP | B3LYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -0.05 | -0.1286 | 0.08 | -0.0038 |
2 | -0.22 | -0.4967 | 0.19 | -0.0941 |
3 | -0.34 | -0.7384 | 0.33 | -0.0724 |
4 | -0.46 | -1.0168 | 0.55 | -0.0111 |
5 | -0.50 | -1.1545 | 0.71 | 0.0555 |
6 | -0.51 | -1.2997 | 0.97 | 0.1830 |
MD | -0.81 | 0.01 | ||
MAD | 0.81 | 0.07 | ||
RMSD | 0.90 | 0.09 |