Density functional: BPBE
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 | 0.29 | -1.42 | -1.99 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.64 | 0.45 | 0.79 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.99 | -0.46 | -0.15 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 4.52 | 0.45 | -0.60 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.39 | 2.94 | 0.52 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 12.53 | 2.13 | 0.05 | -4.09 | -5.74 | -0.28-1.67 | -1.99 | 2.76-1.41 | -2.84 | 5.871.73 | 4.41 | 9.930.29 | -2.79 | 1.850.26 | 3.04 |
MD | 3.23 | -0.07 | -0.61 | |||||||
MAD | 3.96 | 1.44 | 2.08 | |||||||
RMSD | 5.46 | 1.84 | 2.69 |