Density functional: MN12SX
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 1.87 | 1.66 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.82 | -1.70 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.37 | 1.43 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.73 | 1.18 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | -3.60 | -4.35 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 5.18 | 3.63 | 2.29 | -2.19-2.37 | 4.073.12 | -0.45-0.60 | 5.723.30 | -2.13-1.84 |
MD | 1.04 | 0.48 | |||||||
MAD | 2.74 | 2.29 | |||||||
RMSD | 3.13 | 2.52 |