Density functional: SOGGA11X
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(BJ) | ||
---|---|---|---|---|---|---|---|
1 | AM2 | AD2 | 2 | -1 | 1.34 | -2.07 | -0.63 |
2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.76 | -0.51 |
3 | AM4 | AD4 | 2 | -1 | 2.89 | -3.75 | -0.43 |
4 | AM5 | AD5 | 2 | -1 | 3.78 | -4.63 | -0.30 |
5 | AM6 | AD6 | 2 | -1 | 4.60 | -5.51 | -0.06 |
6 | AM7 | AD7 | 2 | -1 | 5.55 | -6.24 | 0.26 |
MD | -4.16 | -0.28 | |||||
MAD | 4.16 | 0.37 | |||||
RMSD | 4.41 | 0.41 |