Density functional: PWPB95
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 | -0.40 | -0.83 | -0.75 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.34 | 0.62 | 0.53 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.57 | 0.70 | 0.67 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.62 | -0.41 | -0.26 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 2.64 | 2.00 | 1.51 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 4.32 | 1.67 | 2.02 | -1.11 | -1.39 | -0.77-1.17 | -1.03 | 1.340.23 | 0.01 | -0.24-1.44 | -0.37 | 4.251.71 | 1.00 | -1.26-1.93 | -0.66 |
MD | 0.89 | 0.00 | 0.11 | |||||||
MAD | 1.45 | 1.15 | 0.85 | |||||||
RMSD | 2.02 | 1.29 | 1.01 |