Density functional: ωB97X-V
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. | ωB97X-V | ||||
---|---|---|---|---|---|---|---|---|
1 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 0.16 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.34 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.71 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.43 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 4.17 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 0.73 |
MD | 0.26 | |||||||
MAD | 1.43 | |||||||
RMSD | 1.92 |