Density functional: MPW1B95
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 | -2.18 | -2.85 | -2.71 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.46 | 1.90 | 1.77 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.24 | 2.44 | 2.41 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -1.16 | -2.76 | -2.47 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 2.42 | 1.45 | 0.86 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 2.82 | -1.23 | -0.60 | -3.55 | -3.87 | -0.89-1.51 | -1.31 | 0.92-0.69 | -0.95 | -0.33-2.21 | -0.62 | 4.830.98 | 0.36 | -1.86-2.88 | -1.23 |
MD | 0.44 | -0.91 | -0.70 | |||||||
MAD | 2.00 | 2.04 | 1.60 | |||||||
RMSD | 2.31 | 2.21 | 1.90 |