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 | -0.21 | -0.3481 |
2 | 0.79 | -0.1089 |
3 | 0.02 | -1.1314 |
4 | 0.64 | -0.1471 |
5 | 0.45 | -0.8627 |
6 | 1.69 | -0.1776 |
7 | 2.15 | -0.2198 |
8 | 1.15 | -0.9157 |
9 | 1.68 | -0.8251 |
10 | 1.68 | -0.3589 |
MD | -0.51 | |
MAD | 0.51 | |
RMSD | 0.63 |