Density functional: B97-2
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 | -1.96 | 0.06 | -0.12 |
2 | AM3 | AD3 | 2 | -1 | 1.99 | -3.01 | 0.04 | -0.19 |
3 | AM4 | AD4 | 2 | -1 | 2.89 | -4.39 | 0.05 | -0.26 |
4 | AM5 | AD5 | 2 | -1 | 3.78 | -5.76 | 0.10 | -0.38 |
5 | AM6 | AD6 | 2 | -1 | 4.60 | -7.13 | 0.15 | -0.39 |
6 | AM7 | AD7 | 2 | -1 | 5.55 | -8.69 | 0.31 | -0.57 |
MD | -5.16 | 0.12 | -0.32 | |||||
MAD | 5.16 | 0.12 | 0.32 | |||||
RMSD | 5.65 | 0.15 | 0.35 |