Density functional: SOGGA11X
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 0.81 | -0.49 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.71 | 2.45 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 4.88 | 5.29 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.65 | -1.47 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.15 | 3.49 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 5.33 | -2.24 | -3.23 | -0.70-1.54 | 0.71-3.23 | -0.10-0.49 | 4.72-4.57 | -2.21-0.22 |
MD | 1.92 | -0.52 | |||||||
MAD | 2.57 | 2.39 | |||||||
RMSD | 3.40 | 2.86 |