Density functional: RPBE
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 | 2.69 | 0.10 | -2.62 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.79 | -0.02 | 1.41 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -2.12 | -1.20 | -0.22 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 7.57 | 2.36 | -3.33 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 8.09 | 5.50 | -1.84 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 17.96 | 6.00 | -4.30 | -2.40 | -8.67 | 0.57-1.92 | -2.08 | 3.33-0.27 | -5.87 | 6.762.17 | 5.01 | 11.423.27 | -5.89 | 2.42-0.10 | 5.68 |
MD | 4.70 | 1.12 | -1.89 | |||||||
MAD | 5.44 | 2.11 | 3.91 | |||||||
RMSD | 7.38 | 2.86 | 4.54 |