Density functional: PBE
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 | -2.70 | -3.32 | -3.85 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.70 | 2.08 | 2.45 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.01 | 1.21 | 1.46 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.15 | -0.38 | -1.35 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.53 | 4.42 | 3.37 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 5.12 | 0.95 | -0.94 | -6.13 | -6.97 | -2.31-2.78 | -3.19 | -0.38-2.48 | -2.96 | 2.621.36 | 1.79 | 5.781.75 | 0.23 | 0.11-0.40 | 0.39 |
MD | 1.01 | -0.31 | -0.80 | |||||||
MAD | 2.82 | 2.27 | 2.41 | |||||||
RMSD | 3.48 | 2.80 | 3.00 |