Density functional: MN12SX
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 | 1 | 2 | -1 | 1 | 37.40 | 1.95 | 2.08 |
2 | 1 | 3 | -1 | 1 | 56.87 | 1.09 | 1.30 |
3 | 1 | 4 | -1 | 1 | 56.89 | 2.35 | 2.58 |
4 | 1 | 5 | -1 | 1 | 69.89 | 2.56 | 2.74 |
5 | 1 | 6 | -1 | 1 | 100.48 | -4.52 | -4.36 |
6 | 1 | 7 | -1 | 1 | 111.72 | 0.07 | 0.18 |
7 | 1 | 8 | -1 | 1 | 142.18 | -5.69 | -5.60 |
8 | 1 | 9 | -1 | 1 | 143.96 | -0.98 | -0.81 |
9 | 1 | 10 | -1 | 1 | 164.88 | 1.09 | 1.13 |
MD | -0.23 | -0.08 | |||||
MAD | 2.26 | 2.31 | |||||
RMSD | 2.83 | 2.84 |