Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 3.47 | 2.60 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.74 | -2.09 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -2.66 | -2.09 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 7.50 | 5.92 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.81 | 3.59 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 13.67 | 10.31 | 0.31 | -1.82-2.07 | 2.681.03 | 1.133.42 | 5.542.54 | -2.300.37 |
MD | 2.71 | 1.99 | |||||||
MAD | 4.30 | 3.03 | |||||||
RMSD | 5.45 | 4.02 |