Density functional: revTPSSh
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 | -0.52 | -1.34 | -1.65 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.05 | -0.52 | -0.37 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.37 | 0.62 | 0.75 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.61 | -1.39 | -2.04 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | -1.27 | -2.59 | -4.13 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 5.27 | 0.04 | -1.29 | -1.47 | -2.49 | -3.27-3.98 | -4.08 | 1.33-1.00 | -1.91 | 0.69-1.35 | 0.12 | 6.311.30 | -1.23 | -1.41-2.48 | -0.30 |
MD | 0.53 | -1.18 | -1.55 | |||||||
MAD | 1.90 | 1.51 | 1.70 | |||||||
RMSD | 2.68 | 1.82 | 2.13 |