Density functional: B98
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 | 0.86 | -0.28 | -0.60 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.01 | 0.74 | 0.78 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.20 | 2.54 | 2.62 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 4.10 | 1.45 | 0.56 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 6.05 | 4.54 | 1.69 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 9.69 | 3.17 | 1.38 | -0.65 | -2.66 | -1.40-2.41 | -2.12 | 2.720.41 | -1.79 | 2.22-0.87 | 2.16 | 7.341.30 | -2.99 | -1.72-3.29 | 1.17 |
MD | 2.70 | 0.55 | 0.02 | |||||||
MAD | 3.22 | 1.80 | 1.71 | |||||||
RMSD | 4.32 | 2.23 | 1.89 |