Density functional: MPW2PLYP
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 | 1.38 | 0.92 | 0.87 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.51 | -0.21 | -0.18 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.94 | 1.07 | 1.13 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 4.46 | 3.37 | 3.30 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 4.41 | 3.75 | 3.31 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 8.16 | 5.40 | 5.24 | 0.71 | 0.42 | -0.93-1.35 | -1.33 | 1.340.22 | -0.02 | -0.59-1.85 | -0.95 | 4.902.27 | 1.93 | -2.01-2.70 | -1.82 |
MD | 1.89 | 0.97 | 0.99 | |||||||
MAD | 2.56 | 1.99 | 1.71 | |||||||
RMSD | 3.43 | 2.50 | 2.26 |