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.
XYG3 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | -1.59 | 0.3150 |
2 | 9.88 | 2.1397 |
3 | -56.39 | 7.4090 |
4 | -1.32 | 0.6244 |
5 | 3.84 | 0.4670 |
6 | -50.79 | 6.3597 |
MD | 2.89 | |
MAD | 2.89 | |
RMSD | 4.10 |