Density functional: BMK
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 | -1.13 | -2.42 | -2.21 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.06 | 0.78 | 0.56 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.14 | 1.52 | 1.48 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.11 | -2.90 | -2.54 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 0.18 | -1.56 | -3.03 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 4.05 | -3.40 | -2.66 | -1.43 | -2.29 | 1.570.41 | 0.80 | 3.310.61 | -0.32 | 1.38-2.15 | 0.97 | 5.40-1.52 | -3.46 | -0.51-2.34 | 1.16 |
MD | 1.26 | -1.20 | -0.96 | |||||||
MAD | 1.59 | 1.75 | 1.79 | |||||||
RMSD | 2.31 | 1.96 | 2.05 |