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 | 0.85 | 1.8457 |
2 | 23.14 | 36.4443 |
3 | -0.73 | 13.5663 |
4 | -25.61 | -6.4105 |
5 | -39.71 | -20.2066 |
6 | 1.77 | 28.6670 |
7 | -47.48 | -9.3778 |
8 | -143.37 | -54.9734 |
9 | -148.20 | -47.1988 |
MD | -6.40 | |
MAD | 24.30 | |
RMSD | 30.05 |