Density functional: B97-1
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 | 0.26 | -0.72 | -0.88 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.65 | 1.29 | 1.27 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.59 | 2.88 | 2.93 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.10 | 0.82 | 0.35 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 6.36 | 5.05 | 3.00 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 7.91 | 2.31 | 1.32 | -1.64 | -3.04 | -1.59-2.47 | -2.22 | 1.74-0.24 | -1.81 | 1.85-0.80 | 1.70 | 6.221.02 | -1.96 | -1.56-2.90 | 0.51 |
MD | 2.23 | 0.38 | 0.10 | |||||||
MAD | 2.89 | 1.85 | 1.75 | |||||||
RMSD | 3.77 | 2.25 | 1.96 |