Density functional: MN15
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 | 0.45 | 0.46 |
2 | AM3 | AD3 | 2 | -1 | 1.99 | 0.59 | 0.61 |
3 | AM4 | AD4 | 2 | -1 | 2.89 | 1.11 | 1.15 |
4 | AM5 | AD5 | 2 | -1 | 3.78 | 1.42 | 1.48 |
5 | AM6 | AD6 | 2 | -1 | 4.60 | 1.89 | 1.97 |
6 | AM7 | AD7 | 2 | -1 | 5.55 | 2.14 | 2.24 |
MD | 1.27 | 1.32 | |||||
MAD | 1.27 | 1.32 | |||||
RMSD | 1.41 | 1.47 |