Density functional: N12SX
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 | 2.03 | 2.33 |
2 | 1 | 3 | -1 | 1 | 56.87 | 1.62 | 2.09 |
3 | 1 | 4 | -1 | 1 | 56.89 | 2.28 | 2.81 |
4 | 1 | 5 | -1 | 1 | 69.89 | 2.53 | 2.96 |
5 | 1 | 6 | -1 | 1 | 100.48 | -4.24 | -3.91 |
6 | 1 | 7 | -1 | 1 | 111.72 | 0.45 | 0.60 |
7 | 1 | 8 | -1 | 1 | 142.18 | -5.23 | -5.17 |
8 | 1 | 9 | -1 | 1 | 143.96 | -0.86 | -0.56 |
9 | 1 | 10 | -1 | 1 | 164.88 | 2.16 | 2.02 |
MD | 0.08 | 0.35 | |||||
MAD | 2.38 | 2.49 | |||||
RMSD | 2.78 | 2.85 |