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 | 70.63 | 13.1944 | 70.63 | 13.1945 |
2 | 38.68 | 3.3363 | 38.81 | 3.4737 |
3 | 46.21 | 8.9616 | 46.26 | 9.0100 |
4 | 38.86 | 3.5847 | 39.23 | 3.9478 |
5 | 24.41 | 1.8393 | 24.60 | 2.0347 |
6 | 7.39 | 8.3978 | 7.40 | 8.4093 |
7 | 0.63 | -0.4489 | 0.84 | -0.2414 |
8 | 5.18 | -4.3158 | 5.14 | -4.3597 |
9 | 11.90 | 1.4030 | 11.98 | 1.4814 |
10 | 77.63 | 8.0684 | 77.66 | 8.1030 |
11 | 105.73 | 11.3671 | 105.75 | 11.3937 |
MD | 5.04 | 5.13 | ||
MAD | 5.90 | 5.97 | ||
RMSD | 7.18 | 7.23 |