Density functional: B1B95
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 | -0.86 | -1.97 | -2.08 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.13 | 0.86 | 0.84 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.42 | 0.75 | 0.82 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.88 | -1.76 | -2.04 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 2.46 | 0.90 | -0.84 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 7.12 | 0.52 | -0.06 | -2.97 | -4.09 | 0.09-0.93 | -0.76 | 2.41-0.10 | -1.25 | 1.39-1.69 | 0.88 | 7.160.96 | -1.47 | -0.67-2.30 | 0.87 |
MD | 1.55 | -0.64 | -0.76 | |||||||
MAD | 2.13 | 1.31 | 1.33 | |||||||
RMSD | 3.19 | 1.53 | 1.66 |