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.
M05 | M05-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.87 | -0.4295 | 1.80 | 0.5028 |
2 | 0.95 | -1.0214 | 2.48 | 0.5095 |
3 | 1.37 | -1.4171 | 3.58 | 0.7936 |
4 | 1.71 | -1.9699 | 4.64 | 0.9646 |
5 | 2.02 | -2.5931 | 5.67 | 1.0632 |
6 | 1.99 | -3.6134 | 6.47 | 0.8695 |
MD | -1.84 | 0.78 | ||
MAD | 1.84 | 0.78 | ||
RMSD | 2.12 | 0.81 |