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 | -0.29 | 0.7123 |
2 | -14.62 | -1.3242 |
3 | -16.28 | -1.9845 |
4 | -15.07 | 4.1274 |
5 | -18.13 | 1.3694 |
6 | -27.79 | -0.8899 |
7 | -34.88 | 3.2170 |
8 | -99.42 | -11.0180 |
9 | -95.32 | 5.6752 |
MD | -0.01 | |
MAD | 3.37 | |
RMSD | 4.59 |