Density functional: BHLYP
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||
---|---|---|---|---|---|---|---|---|
1 | 1 | 2 | -1 | 1 | 37.40 | 5.28 | 5.28 | 5.71 |
2 | 1 | 3 | -1 | 1 | 56.87 | 7.60 | 7.61 | 8.27 |
3 | 1 | 4 | -1 | 1 | 56.89 | 7.82 | 7.87 | 8.55 |
4 | 1 | 5 | -1 | 1 | 69.89 | 9.62 | 9.59 | 10.26 |
5 | 1 | 6 | -1 | 1 | 100.48 | 11.41 | 11.13 | 11.98 |
6 | 1 | 7 | -1 | 1 | 111.72 | 16.21 | 15.76 | 16.61 |
7 | 1 | 8 | -1 | 1 | 142.18 | 16.57 | 15.98 | 16.83 |
8 | 1 | 9 | -1 | 1 | 143.96 | 17.21 | 16.68 | 17.82 |
9 | 1 | 10 | -1 | 1 | 164.88 | 21.63 | 20.65 | 21.75 |
MD | 12.59 | 12.28 | 13.09 | |||||
MAD | 12.59 | 12.28 | 13.09 | |||||
RMSD | 13.63 | 13.22 | 14.03 |