Density functional: X3LYP
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 | 2.46 | 1.34 | 0.96 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.60 | -0.87 | -0.73 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.47 | 0.83 | 0.96 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 8.14 | 5.59 | 4.61 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.44 | 6.04 | 3.46 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 15.60 | 9.11 | 7.04 | 1.25 | -0.40 | -0.79-1.71 | -1.79 | 3.090.72 | -1.22 | 0.48-1.99 | -0.09 | 9.874.63 | -0.29 | -2.60-3.53 | -0.65 |
MD | 3.73 | 1.78 | 0.99 | |||||||
MAD | 4.56 | 3.13 | 1.85 | |||||||
RMSD | 6.41 | 4.05 | 2.74 |