Density functional: OLYP
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 | 5.10 | 0.41 | -1.39 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -3.76 | -0.58 | 0.86 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -3.25 | -1.43 | -0.40 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 10.21 | 1.46 | -2.27 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 8.14 | 3.99 | -0.23 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 24.94 | 5.12 | -2.41 | -1.31 | -5.13 | 2.88-1.30 | -2.21 | 6.090.52 | -2.67 | 10.183.07 | 5.08 | 16.292.86 | -2.41 | 4.621.26 | 4.12 |
MD | 6.95 | 1.17 | -0.75 | |||||||
MAD | 8.12 | 1.94 | 2.43 | |||||||
RMSD | 10.34 | 2.41 | 2.90 |