Density functional: OPBE
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 | 1.75 | 1.16 | -0.44 |
2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 2.21 | 0.67 | 0.11 |
3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 3.18 | 1.20 | 1.10 |
4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -0.27 | -0.75 | -1.04 |
5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 2.49 | -0.50 | 0.59 |
6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 6.02 | 1.98 | 5.41 |
MD | 2.56 | 0.63 | 0.96 | |||||||
MAD | 2.65 | 1.05 | 1.45 | |||||||
RMSD | 3.18 | 1.15 | 2.31 |