Density functional: DSD-PBEP86
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 | 0.32 | -0.31 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.71 | 1.07 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.18 | 1.39 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.87 | -0.53 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 2.90 | 1.44 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 2.33 | -0.83 | -1.39 | -0.92-1.24 | 0.58-0.90 | 0.410.22 | 1.91-1.14 | -0.500.08 |
MD | 0.79 | -0.18 | |||||||
MAD | 1.08 | 0.88 | |||||||
RMSD | 1.35 | 0.99 |