Density functional: B1P86
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 | -0.91 | -1.82 | -2.00 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.62 | 2.19 | 2.29 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.60 | 3.89 | 4.00 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.15 | -1.07 | -1.39 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.18 | 3.67 | 2.60 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 4.74 | -1.15 | -1.77 | -2.99 | -3.68 | -1.61-2.32 | -2.48 | 1.19-1.54 | -1.99 | 1.65-0.36 | 0.92 | 5.58-0.06 | -1.61 | -1.42-2.20 | -0.82 |
MD | 1.56 | -0.31 | -0.49 | |||||||
MAD | 2.56 | 1.94 | 2.13 | |||||||
RMSD | 3.04 | 2.25 | 2.32 |