Density functional: OLYP
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 | -3.18 | 0.08 | 0.10 |
2 | AM3 | AD3 | 2 | -1 | 1.99 | -4.90 | 0.10 | 0.11 |
3 | AM4 | AD4 | 2 | -1 | 2.89 | -7.23 | -0.01 | 0.05 |
4 | AM5 | AD5 | 2 | -1 | 3.78 | -9.46 | -0.02 | 0.02 |
5 | AM6 | AD6 | 2 | -1 | 4.60 | -11.83 | -0.04 | 0.03 |
6 | AM7 | AD7 | 2 | -1 | 5.55 | -14.50 | -0.01 | -0.06 |
MD | -8.52 | 0.02 | 0.04 | |||||
MAD | 8.52 | 0.04 | 0.06 | |||||
RMSD | 9.36 | 0.05 | 0.07 |