Density functional: B97-2
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 | 0.59 | -0.93 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.21 | 0.75 | 1.36 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.05 | 2.49 | 2.89 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 4.76 | 1.32 | -2.23 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.36 | 5.36 | -1.01 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 12.30 | 3.74 | -2.82 | -1.27 | -6.32 | -0.28-1.60 | -1.12 | 2.74-0.42 | -5.30 | 3.83-0.21 | 4.22 | 8.150.16 | -8.37 | -0.18-2.27 | 5.22 |
MD | 3.55 | 0.72 | -1.20 | |||||||
MAD | 3.66 | 1.68 | 3.48 | |||||||
RMSD | 5.21 | 2.26 | 4.18 |