Density functional: SCAN
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 | -0.58 | 0.00 | -0.04 |
2 | AM3 | AD3 | 2 | -1 | 1.99 | -0.99 | 0.03 | -0.10 |
3 | AM4 | AD4 | 2 | -1 | 2.89 | -1.47 | 0.01 | -0.13 |
4 | AM5 | AD5 | 2 | -1 | 3.78 | -1.94 | 0.02 | -0.17 |
5 | AM6 | AD6 | 2 | -1 | 4.60 | -2.39 | 0.07 | -0.15 |
6 | AM7 | AD7 | 2 | -1 | 5.55 | -2.82 | 0.14 | -0.14 |
MD | -1.70 | 0.05 | -0.12 | |||||
MAD | 1.70 | 0.05 | 0.12 | |||||
RMSD | 1.87 | 0.06 | 0.13 |