Density functional: DSD-BLYP
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 | 1.82 | 1.40 | 1.17 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.83 | -0.56 | -0.47 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.04 | 0.09 | 0.16 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.76 | 2.75 | 2.19 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 2.97 | 2.36 | 1.11 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 7.12 | 4.57 | 3.45 | 0.99 | 0.10 | -0.25-0.64 | -0.59 | 1.650.65 | -0.28 | 0.32-0.86 | 0.23 | 3.941.53 | -0.40 | -0.72-1.35 | 0.39 |
MD | 1.76 | 0.91 | 0.59 | |||||||
MAD | 2.07 | 1.48 | 0.88 | |||||||
RMSD | 2.86 | 1.89 | 1.30 |