Density functional: B97-1
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 | -0.89 | 0.35 | 0.31 |
2 | AM3 | AD3 | 2 | -1 | 1.99 | -1.56 | 0.29 | 0.34 |
3 | AM4 | AD4 | 2 | -1 | 2.89 | -2.33 | 0.34 | 0.47 |
4 | AM5 | AD5 | 2 | -1 | 3.78 | -3.14 | 0.37 | 0.52 |
5 | AM6 | AD6 | 2 | -1 | 4.60 | -3.96 | 0.36 | 0.64 |
6 | AM7 | AD7 | 2 | -1 | 5.55 | -5.01 | 0.34 | 0.48 |
MD | -2.82 | 0.34 | 0.46 | |||||
MAD | 2.82 | 0.34 | 0.46 | |||||
RMSD | 3.14 | 0.34 | 0.47 |