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.
PBE0 | PBE0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -3.84 | -3.9810 | -1.17 | -1.3150 |
2 | -1.84 | -2.7383 | -0.57 | -1.4686 |
3 | -3.32 | -4.4701 | 0.91 | -0.2425 |
4 | -2.39 | -3.1806 | -0.25 | -1.0361 |
5 | -2.90 | -4.2075 | 0.71 | -0.6039 |
6 | -0.64 | -2.5058 | 0.54 | -1.3270 |
7 | 1.09 | -1.2766 | 1.68 | -0.6857 |
8 | -2.25 | -4.3178 | 1.62 | -0.4472 |
9 | -1.08 | -3.5855 | 1.31 | -1.2032 |
10 | -1.04 | -3.0846 | 0.94 | -1.0961 |
MD | -3.33 | -0.94 | ||
MAD | 3.33 | 0.94 | ||
RMSD | 3.47 | 1.02 |