Density functional: τHCTH
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 | 3.29 | 1.45 | 0.42 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.81 | -0.58 | -0.32 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.41 | 0.19 | 0.38 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 7.78 | 3.81 | 0.91 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.74 | 5.67 | -0.83 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 17.64 | 8.04 | 2.47 | -0.17 | -5.07 | -1.58-3.28 | -2.46 | 3.830.69 | -4.48 | 4.820.88 | 5.33 | 11.474.33 | -6.35 | -0.79-2.88 | 5.24 |
MD | 4.44 | 1.51 | -0.40 | |||||||
MAD | 5.20 | 2.67 | 2.85 | |||||||
RMSD | 7.19 | 3.57 | 3.61 |