Density functional: τHCTHhyb
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 | 0.70 | -0.29 | -0.67 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.19 | 0.45 | 0.54 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.58 | 1.88 | 1.97 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.97 | 1.62 | 0.59 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.09 | 3.67 | 0.76 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 9.39 | 3.44 | 1.29 | -1.38 | -3.40 | -1.56-2.46 | -2.27 | 1.77-0.59 | -2.77 | 2.63-0.08 | 2.61 | 7.081.43 | -3.67 | -1.12-2.57 | 1.95 |
MD | 2.41 | 0.43 | -0.26 | |||||||
MAD | 2.96 | 1.65 | 1.87 | |||||||
RMSD | 4.05 | 2.01 | 2.15 |