Density functional: B3P86
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 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.67 | -1.60 | -1.83 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.05 | 1.64 | 1.77 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.62 | 2.91 | 3.03 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 2.24 | -0.05 | -0.45 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.34 | 3.79 | 2.62 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 6.60 | 0.54 | -0.25 | -2.84 | -3.61 | -1.52-2.26 | -2.43 | 1.44-1.34 | -1.87 | 1.85-0.25 | 1.08 | 6.450.66 | -1.04 | -1.28-2.14 | -0.63 |
MD | 1.85 | -0.08 | -0.30 | |||||||
MAD | 2.75 | 1.67 | 1.72 | |||||||
RMSD | 3.42 | 2.01 | 2.00 |