Density functional: OPBE
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 | 0.53 | -3.64 | -5.49 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.24 | 3.06 | 4.47 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.21 | 1.71 | 2.79 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.31 | -6.97 | -10.51 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.67 | 1.53 | -2.56 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 12.15 | -6.88 | -14.25 | -7.41 | -11.09 | 2.19-1.66 | -2.50 | 3.25-2.48 | -5.53 | 12.885.50 | 8.11 | 11.41-2.34 | -7.64 | 7.223.47 | 6.89 |
MD | 4.39 | -1.34 | -3.11 | |||||||
MAD | 5.12 | 3.89 | 6.82 | |||||||
RMSD | 6.86 | 4.43 | 7.69 |