Density functional: PBEhPBE
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 | -2.12 | -2.97 | -3.03 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.33 | 1.87 | 1.81 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.67 | 0.93 | 0.93 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 2.37 | 0.37 | 0.07 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 6.18 | 4.97 | 3.10 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 6.64 | 1.58 | 0.86 | -5.60 | -6.80 | -2.21-2.98 | -2.77 | -0.38-2.37 | -3.78 | 1.95-0.38 | 1.87 | 5.961.17 | -2.52 | -0.39-1.65 | 1.80 |
MD | 1.26 | -0.42 | -0.71 | |||||||
MAD | 2.92 | 2.24 | 2.44 | |||||||
RMSD | 3.68 | 2.75 | 2.96 |