Density functional: N12
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 | -0.61 | -2.10 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.24 | 1.20 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.83 | 2.27 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 2.36 | -1.18 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.26 | 3.07 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 9.31 | 0.31 | -4.88 | -1.18-2.50 | -0.45-4.08 | 2.71-1.19 | 7.32-1.19 | 0.61-1.41 |
MD | 1.99 | -0.97 | |||||||
MAD | 2.95 | 2.11 | |||||||
RMSD | 4.07 | 2.47 |