Density functional: mPW1LYP
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 2.75 | 1.59 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.61 | -0.85 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.82 | 1.17 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 8.49 | 5.78 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.93 | 6.37 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 15.82 | 9.13 | 1.73 | -0.95-1.99 | 2.960.55 | -0.19-3.37 | 9.703.49 | -3.16-4.79 |
MD | 3.78 | 1.57 | |||||||
MAD | 4.76 | 3.40 | |||||||
RMSD | 6.57 | 4.24 |