Density functional: B3LYP-NL
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. | VV10 | ||||
---|---|---|---|---|---|---|---|---|
1 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 0.30 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.58 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.19 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.52 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 2.25 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 5.71 |
MD | 0.87 | |||||||
MAD | 1.71 | |||||||
RMSD | 2.30 |