Density functional: MN15
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 | -2.92 | -2.92 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.21 | -0.21 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.28 | -0.28 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -1.73 | -1.73 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | -3.29 | -3.29 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 0.01 | -0.01 | -2.39 | -2.47-2.47 | 0.940.93 | -2.08-2.08 | 2.662.64 | -2.37-2.37 |
MD | -1.18 | -1.18 | |||||||
MAD | 1.78 | 1.78 | |||||||
RMSD | 2.08 | 2.08 |