Density functional: PW91P86
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 | -3.93 | -4.45 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.48 | 2.82 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.94 | 2.09 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.34 | -0.88 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.13 | 4.43 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 1.87 | -1.14 | -6.23 | -3.96-4.43 | -1.58-2.68 | 0.06-1.37 | 4.211.42 | -1.97-2.72 |
MD | -0.10 | -1.09 | |||||||
MAD | 2.77 | 2.89 | |||||||
RMSD | 3.27 | 3.30 |