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 | -1.66 | -1.7987 | 0.03 | -0.1149 |
2 | 0.17 | -0.7349 | 0.98 | 0.0816 |
3 | -2.72 | -3.8673 | 0.12 | -1.0283 |
4 | -0.27 | -1.0601 | 1.05 | 0.2613 |
5 | -2.19 | -3.4969 | 0.20 | -1.1060 |
6 | 0.96 | -0.9083 | 1.71 | -0.1564 |
7 | 1.03 | -1.3360 | 1.39 | -0.9820 |
8 | -1.10 | -3.1749 | 1.47 | -0.5974 |
9 | -0.49 | -2.9989 | 1.01 | -1.4968 |
10 | 0.62 | -1.4244 | 1.82 | -0.2156 |
MD | -2.08 | -0.54 | ||
MAD | 2.08 | 0.60 | ||
RMSD | 2.36 | 0.77 |