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.
M062x | M062x-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 1.94 | 1.7998 | 2.04 | 1.8982 |
2 | 1.55 | 0.6525 | 1.64 | 0.7377 |
3 | 2.05 | 0.9014 | 2.51 | 1.3569 |
4 | 2.37 | 1.5820 | 2.41 | 1.6198 |
5 | 2.04 | 0.7342 | 2.38 | 1.0707 |
6 | 2.00 | 0.1298 | 2.09 | 0.2192 |
7 | 2.45 | 0.0772 | 2.44 | 0.0676 |
8 | 3.16 | 1.0949 | 3.52 | 1.4496 |
9 | 3.04 | 0.5279 | 3.13 | 0.6181 |
10 | 3.47 | 1.4330 | 3.50 | 1.4617 |
MD | 0.89 | 1.05 | ||
MAD | 0.89 | 1.05 | ||
RMSD | 1.05 | 1.20 |