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 | 38.81 | 3.0146 | 38.84 | 3.0384 |
2 | 51.46 | -1.1392 | 51.50 | -1.0989 |
3 | 30.18 | -1.2207 | 30.27 | -1.1342 |
4 | 25.55 | -2.8456 | 25.66 | -2.7374 |
5 | 37.73 | -0.0704 | 37.99 | 0.1858 |
6 | 30.49 | 0.4890 | 30.83 | 0.8300 |
7 | 22.51 | 1.1066 | 22.98 | 1.5791 |
MD | -0.10 | 0.09 | ||
MAD | 1.41 | 1.51 | ||
RMSD | 1.75 | 1.79 |