Density functional: PW6B95
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 | -0.97 | -1.50 | -1.45 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.37 | 0.71 | 0.65 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.19 | 1.34 | 1.35 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.07 | -0.21 | -0.10 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 3.17 | 2.36 | 1.81 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 6.23 | 2.95 | 3.17 | -2.07 | -2.39 | -0.85-1.34 | -1.23 | 1.540.14 | -0.10 | -0.79-2.25 | -1.07 | 6.142.97 | 2.30 | -2.40-3.22 | -1.92 |
MD | 1.09 | -0.01 | 0.08 | |||||||
MAD | 2.19 | 1.76 | 1.46 | |||||||
RMSD | 2.92 | 2.03 | 1.71 |