Density functional: HSE06
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 | -2.06 | -2.48 | -2.71 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.67 | 2.92 | 3.06 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 4.38 | 4.52 | 4.60 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.13 | -1.23 | -1.70 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.94 | 5.12 | 4.21 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 2.30 | -0.83 | -1.83 | -4.27 | -4.83 | -2.06-2.32 | -2.59 | -0.40-2.11 | -2.54 | 0.810.15 | 0.38 | 3.630.59 | -1.32 | -1.56-1.49 | -1.08 |
MD | 0.81 | -0.12 | -0.53 | |||||||
MAD | 2.48 | 2.34 | 2.57 | |||||||
RMSD | 2.97 | 2.80 | 2.91 |