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.
M06 | M06-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 4.01 | 13.0144 | -0.68 | 8.3228 |
2 | -65.47 | -6.9722 | -63.28 | -4.7839 |
3 | -2.10 | -0.1987 | -3.02 | -1.1239 |
4 | 9.18 | 0.9798 | 7.08 | -1.1189 |
5 | -2.92 | 0.1836 | -1.51 | 1.5898 |
6 | 1.64 | 1.2419 | 6.02 | 5.6152 |
MD | 1.37 | 1.42 | ||
MAD | 3.77 | 3.76 | ||
RMSD | 6.06 | 4.63 |