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 | 30.12 | -5.6772 | 32.33 | -3.4736 |
2 | 36.52 | -16.0833 | 39.58 | -13.0190 |
3 | 15.88 | -15.5185 | 23.76 | -7.6398 |
4 | 12.04 | -16.3551 | 22.42 | -5.9812 |
5 | 27.03 | -10.7729 | 32.48 | -5.3234 |
6 | 15.48 | -14.5171 | 24.17 | -5.8341 |
7 | 2.62 | -18.7812 | 14.98 | -6.4240 |
MD | -13.96 | -6.81 | ||
MAD | 13.96 | 6.81 | ||
RMSD | 14.53 | 7.36 |