Density functional: B2GPPLYP
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 | 1.56 | 1.10 | 0.98 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.62 | -0.32 | -0.30 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.60 | 0.74 | 0.77 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.73 | 2.65 | 2.33 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 3.18 | 2.53 | 1.47 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 7.06 | 4.32 | 3.68 | 0.73 | 0.01 | -0.44-0.85 | -0.77 | 1.480.41 | -0.35 | -0.04-1.30 | -0.13 | 4.081.49 | -0.18 | -1.19-1.87 | -0.14 |
MD | 1.71 | 0.80 | 0.61 | |||||||
MAD | 2.09 | 1.52 | 0.93 | |||||||
RMSD | 2.87 | 1.89 | 1.40 |