Density functional: APFD
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. | APFD | ||||
|---|---|---|---|---|---|---|---|---|
| 1 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -2.05 |
| 2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.39 |
| 3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.78 |
| 4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.96 |
| 5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 4.60 |
| 6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.18 |
| MD | -0.19 | |||||||
| MAD | 2.17 | |||||||
| RMSD | 2.57 | |||||||