Density functional: revPBE
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 | -2.40 | 0.23 | 0.10 |
2 | AM3 | AD3 | 2 | -1 | 1.99 | -3.62 | 0.36 | 0.17 |
3 | AM4 | AD4 | 2 | -1 | 2.89 | -5.31 | 0.46 | 0.25 |
4 | AM5 | AD5 | 2 | -1 | 3.78 | -6.95 | 0.61 | 0.29 |
5 | AM6 | AD6 | 2 | -1 | 4.60 | -8.62 | 0.77 | 0.43 |
6 | AM7 | AD7 | 2 | -1 | 5.55 | -10.61 | 0.89 | 0.26 |
MD | -6.25 | 0.55 | 0.25 | |||||
MAD | 6.25 | 0.55 | 0.25 | |||||
RMSD | 6.86 | 0.60 | 0.27 |