Density functional: M05
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 | 4.87 | 4.47 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.38 | -1.13 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -1.13 | -1.01 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 5.34 | 4.33 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 8.70 | 7.97 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 15.09 | 12.33 | 2.39 | 1.931.57 | 4.032.65 | 1.950.96 | 7.074.34 | -0.81-1.38 |
MD | 4.04 | 3.12 | |||||||
MAD | 4.59 | 3.71 | |||||||
RMSD | 6.06 | 4.94 |