Density functional: rPW86PBE
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 | 1.73 | 1.02 | 0.59 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.66 | -1.22 | -0.92 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -1.97 | -1.75 | -1.54 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 8.67 | 6.92 | 6.15 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 8.17 | 6.93 | 5.91 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 16.55 | 11.82 | 10.32 | -1.43 | -2.22 | -1.23-1.79 | -2.11 | 1.78-0.51 | -0.96 | 1.35-0.18 | 0.54 | 9.444.90 | 3.46 | -1.19-1.85 | -0.84 |
MD | 3.41 | 1.91 | 1.53 | |||||||
MAD | 4.54 | 3.36 | 2.96 | |||||||
RMSD | 6.60 | 4.78 | 4.14 |