Density functional: MN12L
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 | -0.73 | -0.88 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.23 | -0.14 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.58 | 2.62 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.17 | -0.60 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | -5.63 | -6.28 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 2.42 | 1.19 | 0.21 | -4.19-4.33 | 5.184.36 | -1.97-2.09 | 4.672.38 | -3.36-3.08 |
MD | -0.07 | -0.55 | |||||||
MAD | 2.64 | 2.35 | |||||||
RMSD | 3.25 | 2.98 |