Density functional: TPSS
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 | -0.31 | -1.24 | -1.71 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.43 | 0.15 | 0.47 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.01 | 0.30 | 0.54 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 2.48 | 0.21 | -0.64 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 3.30 | 1.77 | 0.44 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 8.74 | 2.71 | 1.09 | -2.21 | -3.20 | -3.62-4.34 | -4.69 | 1.40-1.38 | -1.99 | 1.43-0.62 | 0.47 | 8.192.43 | 0.69 | -2.15-2.90 | -1.60 |
MD | 1.48 | -0.43 | -0.84 | |||||||
MAD | 2.78 | 1.69 | 1.46 | |||||||
RMSD | 3.92 | 2.09 | 1.93 |