Density functional: TPSS0
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 | -0.71 | -1.59 | -2.15 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.47 | 2.03 | 2.39 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.93 | 4.20 | 4.47 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.03 | -2.17 | -3.23 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 4.25 | 2.80 | 1.28 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 3.98 | -1.67 | -3.73 | -2.12 | -3.26 | -3.21-3.93 | -4.27 | 0.73-1.85 | -2.66 | 0.41-1.64 | -0.52 | 5.37-0.03 | -2.17 | -2.94-3.92 | -2.24 |
MD | 1.00 | -0.82 | -1.34 | |||||||
MAD | 2.36 | 2.33 | 2.70 | |||||||
RMSD | 2.92 | 2.60 | 2.92 |