Density functional: M062X
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 | 0.05 | 0.05 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.41 | -0.41 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.30 | 1.30 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.68 | -0.72 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | -1.41 | -1.49 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.37 | -0.58 | 0.50 | -0.18-0.20 | 1.471.23 | -1.06-1.12 | 2.211.93 | -1.81-1.91 |
MD | -0.03 | -0.12 | |||||||
MAD | 0.96 | 0.95 | |||||||
RMSD | 1.16 | 1.13 |