Density functional: TPSSh
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 | -0.45 | -1.36 | -1.72 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.34 | 0.91 | 1.14 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.58 | 1.85 | 2.04 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.47 | -0.73 | -1.39 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 3.72 | 2.23 | 1.01 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 6.82 | 1.01 | -0.28 | -2.12 | -2.99 | -3.45-4.17 | -4.42 | 1.16-1.51 | -2.09 | 1.03-1.02 | 0.18 | 7.071.51 | -0.19 | -2.46-3.38 | -1.89 |
MD | 1.30 | -0.57 | -0.88 | |||||||
MAD | 2.56 | 1.82 | 1.61 | |||||||
RMSD | 3.38 | 2.07 | 2.00 |