Density functional: B3LYP
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 | 3.30 | 2.16 | 1.40 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.32 | -1.59 | -1.12 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.34 | 0.00 | 0.36 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 9.21 | 6.45 | 5.01 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.56 | 5.77 | 3.65 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 18.01 | 10.85 | 7.97 | 1.79 | 0.23 | -0.24-1.20 | -1.63 | 4.070.97 | -0.31 | 1.33-1.45 | 0.14 | 11.024.22 | 1.16 | -2.01-3.38 | -1.05 |
MD | 4.37 | 2.05 | 1.32 | |||||||
MAD | 5.19 | 3.32 | 2.00 | |||||||
RMSD | 7.27 | 4.44 | 3.03 |