Density functional: BLYP
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 | 3.12 | 2.21 | 1.70 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.74 | -0.15 | 0.13 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 4.22 | 4.49 | 4.72 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 6.57 | 4.38 | 3.37 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.38 | 5.97 | 4.16 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 12.68 | 7.01 | 4.99 | 2.90 | 1.61 | -0.66-1.48 | -1.66 | 2.930.51 | -0.61 | -1.47-3.84 | -2.24 | 7.612.19 | -0.40 | -4.20-5.46 | -3.12 |
MD | 3.43 | 1.56 | 1.05 | |||||||
MAD | 4.61 | 3.38 | 2.39 | |||||||
RMSD | 5.68 | 3.97 | 2.88 |