Density functional: ωB97X-V
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. | ωB97X-V | ||
---|---|---|---|---|---|---|
1 | AM2 | AD2 | 2 | -1 | 1.34 | -0.05 |
2 | AM3 | AD3 | 2 | -1 | 1.99 | 0.01 |
3 | AM4 | AD4 | 2 | -1 | 2.89 | 0.08 |
4 | AM5 | AD5 | 2 | -1 | 3.78 | 0.19 |
5 | AM6 | AD6 | 2 | -1 | 4.60 | 0.29 |
6 | AM7 | AD7 | 2 | -1 | 5.55 | 0.35 |
MD | 0.15 | |||||
MAD | 0.16 | |||||
RMSD | 0.21 |