Density functional: B3PW91
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 | 0.16 | -1.15 | -1.74 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.48 | 1.31 | 1.67 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.09 | 2.49 | 2.79 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 2.94 | -0.22 | -1.31 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.66 | 3.62 | 1.63 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 8.88 | 0.68 | -1.45 | -2.83 | -4.26 | -0.62-1.68 | -2.03 | 2.06-1.49 | -2.57 | 3.420.34 | 2.22 | 7.50-0.27 | -2.97 | -0.17-1.48 | 0.82 |
MD | 2.57 | -0.06 | -0.60 | |||||||
MAD | 2.96 | 1.46 | 2.12 | |||||||
RMSD | 4.07 | 1.79 | 2.30 |