Density functional: O3LYP
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 | -1.59 | 0.21 | 0.04 |
2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.55 | 0.26 | 0.00 |
3 | AM4 | AD4 | 2 | -1 | 2.89 | -3.87 | 0.18 | -0.10 |
4 | AM5 | AD5 | 2 | -1 | 3.78 | -5.11 | 0.24 | -0.21 |
5 | AM6 | AD6 | 2 | -1 | 4.60 | -6.41 | 0.23 | -0.24 |
6 | AM7 | AD7 | 2 | -1 | 5.55 | -7.94 | 0.25 | -0.57 |
MD | -4.58 | 0.23 | -0.18 | |||||
MAD | 4.58 | 0.23 | 0.20 | |||||
RMSD | 5.07 | 0.23 | 0.27 |