Density functional: BP86
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 | -0.36 | -1.70 | -2.01 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.22 | 0.63 | 0.79 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.50 | -0.08 | 0.09 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 4.23 | 1.01 | 0.43 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.25 | 3.21 | 1.36 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 10.63 | 2.28 | 1.22 | -3.80 | -5.02 | -1.38-2.46 | -2.62 | 2.20-1.38 | -2.30 | 3.600.47 | 2.64 | 8.820.92 | -1.56 | 0.24-0.97 | 1.46 |
MD | 2.50 | -0.16 | -0.46 | |||||||
MAD | 3.33 | 1.58 | 1.79 | |||||||
RMSD | 4.68 | 1.92 | 2.18 |