Density functional: O3LYP
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 | -2.79 | -3.90 | -4.24 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.05 | 2.77 | 2.84 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.09 | 3.42 | 3.51 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.04 | -2.70 | -3.62 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 4.72 | 3.07 | 0.19 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 3.92 | -2.86 | -4.85 | -5.61 | -7.52 | -1.71-2.72 | -2.60 | 0.07-2.69 | -4.78 | 2.83-0.14 | 2.60 | 6.530.08 | -5.34 | -0.05-1.62 | 2.92 |
MD | 1.17 | -1.07 | -1.74 | |||||||
MAD | 2.70 | 2.63 | 3.75 | |||||||
RMSD | 3.34 | 3.00 | 4.13 |