Density functional: M06
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 2.45 | 2.37 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.41 | -0.37 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.11 | 0.14 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.38 | 3.12 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.79 | 5.46 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 7.77 | 6.82 | 2.88 | -2.81-2.86 | 4.854.05 | -0.46-0.48 | 4.153.11 | -2.13-2.18 |
MD | 2.14 | 1.84 | |||||||
MAD | 3.11 | 2.82 | |||||||
RMSD | 3.81 | 3.41 |