Density functional: mPW1PW91
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 | -1.78 | 0.02 | -0.12 |
2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.70 | 0.12 | -0.11 |
3 | AM4 | AD4 | 2 | -1 | 2.89 | -4.00 | 0.08 | -0.18 |
4 | AM5 | AD5 | 2 | -1 | 3.78 | -5.22 | 0.15 | -0.24 |
5 | AM6 | AD6 | 2 | -1 | 4.60 | -6.43 | 0.23 | -0.18 |
6 | AM7 | AD7 | 2 | -1 | 5.55 | -7.83 | 0.28 | -0.37 |
MD | -4.66 | 0.15 | -0.20 | |||||
MAD | 4.66 | 0.15 | 0.20 | |||||
RMSD | 5.11 | 0.17 | 0.22 |