Density functional: HSE03
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) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|---|
1 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -1.99 | -2.64 | -2.77 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.63 | 3.05 | 3.05 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 4.61 | 4.80 | 4.82 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.18 | -1.75 | -2.16 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.92 | 4.89 | 3.24 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 2.18 | -1.94 | -2.88 | -4.46 | -5.52 | -2.22-2.81 | -2.73 | -0.68-2.51 | -3.69 | 0.56-1.13 | 0.46 | 3.54-0.44 | -4.06 | -1.77-2.70 | 0.11 |
MD | 0.73 | -0.64 | -1.01 | |||||||
MAD | 2.51 | 2.76 | 2.96 | |||||||
RMSD | 3.00 | 3.07 | 3.32 |