Density functional: PBE1KCIS
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 | -1.20 | -2.26 | -2.41 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.64 | 3.33 | 3.29 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.37 | 3.69 | 3.72 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 2.13 | -0.36 | -0.87 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 9.57 | 8.14 | 5.78 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 6.60 | 0.47 | -0.61 | -4.89 | -6.49 | -0.96-1.91 | -1.62 | 0.21-1.96 | -3.80 | 1.97-0.93 | 1.89 | 5.31-0.37 | -4.13 | -0.44-1.91 | 2.12 |
MD | 2.10 | 0.09 | -0.26 | |||||||
MAD | 3.20 | 2.52 | 3.06 | |||||||
RMSD | 4.17 | 3.32 | 3.53 |