Density functional: DSD-PBEB95
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.03 | -0.60 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.55 | 0.87 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.73 | 0.91 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.15 | -1.17 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 2.42 | 0.96 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 2.84 | -0.31 | -1.41 | -0.49-0.83 | 1.02-0.56 | -0.17-0.36 | 2.82-0.63 | -0.80-0.15 |
MD | 0.72 | -0.27 | |||||||
MAD | 1.04 | 0.73 | |||||||
RMSD | 1.44 | 0.81 |