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 | -4.66 | -4.7953 |
2 | -2.98 | -3.8795 |
3 | 1.51 | 0.3555 |
4 | -3.35 | -4.1352 |
5 | 1.36 | 0.0479 |
6 | -1.34 | -3.2056 |
7 | 1.94 | -0.4277 |
8 | 2.09 | 0.0213 |
9 | 1.35 | -1.1618 |
10 | -1.48 | -3.5240 |
MD | -2.07 | |
MAD | 2.16 | |
RMSD | 2.82 |