Density functional: mPWLYP
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 | 3.01 | 2.20 | 1.82 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -3.17 | -2.66 | -2.40 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -3.13 | -2.89 | -2.68 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 11.31 | 9.34 | 8.64 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 8.17 | 6.80 | 5.73 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 21.04 | 15.77 | 14.41 | 1.26 | 0.47 | -0.90-1.56 | -1.83 | 3.731.27 | 0.75 | 1.68-0.15 | 0.83 | 12.717.67 | 6.17 | -1.66-2.51 | -1.25 |
MD | 4.57 | 2.88 | 2.55 | |||||||
MAD | 6.05 | 4.51 | 3.92 | |||||||
RMSD | 8.43 | 6.28 | 5.60 |