Density functional: N12SX
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 | -1.73 | -2.49 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.55 | 3.00 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 5.53 | 5.79 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -1.83 | -3.68 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.77 | 3.66 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 1.55 | -3.28 | -5.43 | -2.58-3.19 | -2.47-5.03 | 0.11-0.33 | 1.86-4.18 | -1.26-0.52 |
MD | 0.28 | -1.31 | |||||||
MAD | 2.62 | 3.38 | |||||||
RMSD | 3.09 | 3.76 |