Density functional: PW91
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 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -2.93 | -3.57 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.79 | 2.21 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.30 | 1.55 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.19 | -0.25 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.61 | 4.35 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 4.70 | 0.98 | -6.19 | -2.82-3.35 | -0.72-2.43 | 1.961.42 | 5.461.91 | -0.59-0.57 |
MD | 0.80 | -0.33 | |||||||
MAD | 2.87 | 2.40 | |||||||
RMSD | 3.41 | 2.91 |