Density functional: PBEh1PBE
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 | -2.12 | -2.79 | -2.86 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.74 | 3.17 | 3.13 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 4.44 | 4.64 | 4.64 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.33 | -1.97 | -2.27 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.93 | 4.84 | 3.22 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 2.07 | -2.23 | -2.96 | -4.51 | -5.52 | -1.99-2.59 | -2.50 | -0.48-2.40 | -3.54 | 0.82-0.90 | 0.73 | 3.55-0.60 | -4.36 | -1.50-2.44 | 0.46 |
MD | 0.77 | -0.65 | -0.99 | |||||||
MAD | 2.48 | 2.76 | 3.02 | |||||||
RMSD | 2.97 | 3.05 | 3.33 |