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.
BOP | BOP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -0.34 | -0.4171 | -0.16 | -0.2352 |
2 | -0.68 | -0.9643 | 0.01 | -0.2683 |
3 | -0.88 | -1.2838 | 0.22 | -0.1807 |
4 | -1.04 | -1.5988 | 0.58 | 0.0162 |
5 | -1.07 | -1.7185 | 0.82 | 0.1729 |
6 | -1.15 | -1.9390 | 1.11 | 0.3234 |
MD | -1.32 | -0.03 | ||
MAD | 1.32 | 0.20 | ||
RMSD | 1.42 | 0.22 |