Density functional: O3LYP
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 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | -2.02 | -2.12 | -2.97 |
2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -1.36 | -1.78 | -2.72 |
3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.08 | -0.75 | -1.86 |
4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -2.98 | -3.35 | -5.70 |
5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.74 | -2.01 | -5.99 |
6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.16 | 0.35 | -4.32 |
MD | -0.84 | -1.61 | -3.93 | |||||||
MAD | 1.56 | 1.73 | 3.93 | |||||||
RMSD | 1.83 | 1.98 | 4.22 |