Density functional: PBE0
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 | -2.55 | -3.21 | -3.50 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 3.02 | 3.43 | 3.62 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 4.68 | 4.88 | 5.03 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -1.27 | -2.89 | -3.41 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.43 | 4.30 | 3.40 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 0.90 | -3.44 | -4.44 | -5.00 | -5.65 | -2.08-2.63 | -2.82 | -0.49-2.55 | -2.95 | 1.31-0.20 | 0.66 | 3.41-0.77 | -2.01 | -1.13-1.90 | -0.73 |
MD | 0.57 | -0.83 | -1.07 | |||||||
MAD | 2.55 | 2.93 | 3.18 | |||||||
RMSD | 2.99 | 3.26 | 3.50 |