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.
ωB97X-D | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 0.42 | 1.4247 |
2 | -18.75 | -5.4499 |
3 | -11.99 | 2.3088 |
4 | -18.76 | 0.4408 |
5 | -23.71 | -4.2093 |
6 | -12.54 | 14.3557 |
7 | -38.31 | -0.2149 |
8 | -91.38 | -2.9832 |
9 | -93.28 | 7.7232 |
MD | 1.49 | |
MAD | 4.35 | |
RMSD | 6.05 |