Density functional: LC-ωhPBE
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 | -1.97 | -2.84 | -3.05 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.89 | 3.46 | 3.55 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 4.83 | 5.09 | 5.20 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -2.81 | -4.90 | -5.33 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 6.04 | 4.70 | 3.38 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.47 | -5.82 | -6.70 | -4.43 | -5.32 | -0.32-1.13 | -1.11 | -2.20-4.48 | -5.24 | 0.23-2.03 | -0.35 | 1.39-3.67 | -5.58 | -0.96-2.27 | -0.00 |
MD | 0.25 | -1.53 | -1.71 | |||||||
MAD | 2.31 | 3.74 | 3.73 | |||||||
RMSD | 2.90 | 3.98 | 4.30 |