Density functional: DSD-BLYP
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 | AM2 | AD2 | 2 | -1 | 1.34 | -0.78 | -0.12 | -0.14 |
2 | AM3 | AD3 | 2 | -1 | 1.99 | -1.14 | -0.13 | -0.15 |
3 | AM4 | AD4 | 2 | -1 | 2.89 | -1.82 | -0.34 | -0.36 |
4 | AM5 | AD5 | 2 | -1 | 3.78 | -2.35 | -0.38 | -0.44 |
5 | AM6 | AD6 | 2 | -1 | 4.60 | -2.85 | -0.40 | -0.46 |
6 | AM7 | AD7 | 2 | -1 | 5.55 | -3.52 | -0.50 | -0.66 |
MD | -2.08 | -0.31 | -0.37 | |||||
MAD | 2.08 | 0.31 | 0.37 | |||||
RMSD | 2.28 | 0.34 | 0.41 |