Density functional: TPSS1KCIS
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 | 0.41 | -0.84 | -1.34 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.10 | 0.91 | 1.02 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.28 | 1.65 | 1.76 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.16 | 0.24 | -1.12 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.85 | 4.15 | 0.41 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 9.54 | 2.30 | -0.43 | -2.07 | -4.75 | -2.50-3.62 | -3.30 | 1.32-1.34 | -4.22 | 1.25-2.17 | 1.34 | 7.530.78 | -5.26 | -2.06-3.85 | 1.83 |
MD | 2.07 | -0.32 | -1.17 | |||||||
MAD | 3.00 | 1.99 | 2.23 | |||||||
RMSD | 4.17 | 2.35 | 2.76 |