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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
SPW92 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 46.69 | 10.8912 |
2 | 55.13 | 2.5301 |
3 | 37.07 | 5.6651 |
4 | 33.91 | 5.5127 |
5 | 44.05 | 6.2500 |
6 | 37.71 | 7.7122 |
7 | 30.89 | 9.4888 |
MD | 6.86 | |
MAD | 6.86 | |
RMSD | 7.33 |