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.
M06L | M06L-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.06 | -0.0177 | 0.07 | -0.0132 |
2 | 0.06 | -0.2193 | 0.06 | -0.2163 |
3 | -0.12 | -0.5211 | -0.12 | -0.5185 |
4 | -0.05 | -0.6110 | -0.05 | -0.6086 |
5 | 0.05 | -0.5995 | 0.05 | -0.5969 |
6 | 0.19 | -0.6045 | 0.19 | -0.6019 |
MD | -0.43 | -0.43 | ||
MAD | 0.43 | 0.43 | ||
RMSD | 0.49 | 0.48 |