Density functional: MPWKCIS1K
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 | -0.37 | -1.44 | -1.82 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.94 | 3.63 | 3.74 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 5.71 | 6.03 | 6.14 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.25 | -1.28 | -2.26 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 9.20 | 7.66 | 4.89 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 5.43 | -0.98 | -3.03 | -3.40 | -5.27 | -0.38-1.35 | -1.24 | 0.81-1.73 | -3.75 | 1.78-1.13 | 1.53 | 4.59-1.48 | -6.27 | -1.04-2.59 | 1.67 |
MD | 2.29 | 0.16 | -0.47 | |||||||
MAD | 2.99 | 2.73 | 3.47 | |||||||
RMSD | 3.97 | 3.41 | 3.88 |