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.
BLYP | BLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -1.13 | -2.4335 | 1.59 | 0.2883 |
2 | -1.62 | -3.5898 | 2.40 | 0.4252 |
3 | -2.33 | -5.1193 | 3.58 | 0.7898 |
4 | -2.98 | -6.6603 | 4.72 | 1.0391 |
5 | -3.71 | -8.3155 | 5.86 | 1.2485 |
6 | -4.51 | -10.1085 | 6.92 | 1.3168 |
MD | -6.04 | 0.85 | ||
MAD | 6.04 | 0.85 | ||
RMSD | 6.59 | 0.94 |