Density functional: HCTH
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 | 3.86 | 2.21 | -1.26 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.39 | -1.31 | 0.32 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -1.75 | -1.25 | -0.27 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 9.61 | 5.76 | -1.56 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 9.83 | 7.63 | -1.93 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 21.87 | 12.42 | 0.02 | -1.11 | -9.91 | 1.18-0.29 | 0.61 | 3.600.25 | -7.56 | 6.552.07 | 7.08 | 12.313.54 | -6.72 | 2.03-0.23 | 8.08 |
MD | 5.59 | 2.47 | -1.09 | |||||||
MAD | 6.28 | 3.17 | 3.78 | |||||||
RMSD | 8.68 | 4.76 | 5.20 |