Density functional: M11
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 | 1.53 | 1.44 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.57 | 0.62 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.52 | 2.55 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.21 | 2.98 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 6.05 | 5.69 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 6.06 | 5.37 | 1.75 | -2.25-2.33 | 1.501.03 | -4.62-4.71 | 2.491.14 | -3.60-3.51 |
MD | 1.28 | 1.00 | |||||||
MAD | 3.03 | 2.76 | |||||||
RMSD | 3.47 | 3.22 |