Density functional: MN15L
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 | -0.19 | -0.19 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.77 | -1.77 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.34 | -0.34 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.15 | 0.15 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | -8.85 | -8.85 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 2.47 | 2.47 | -1.35 | -1.75-1.75 | 2.922.92 | -0.18-0.18 | 2.112.11 | 1.141.14 |
MD | -0.47 | -0.47 | |||||||
MAD | 1.93 | 1.93 | |||||||
RMSD | 2.98 | 2.98 |