Density functional: M052X
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 2.00 | 1.96 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.38 | -1.37 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.54 | 2.55 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.14 | 2.99 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 0.85 | 0.65 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 5.18 | 4.60 | 0.90 | 0.570.52 | -0.39-0.94 | -1.01-1.06 | 0.730.03 | -0.74-0.84 |
MD | 1.04 | 0.83 | |||||||
MAD | 1.63 | 1.53 | |||||||
RMSD | 2.11 | 1.97 |