Density functional: HISS
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 | -1.95 | -2.47 | -2.52 |
| 2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 3.39 | 3.72 | 3.70 |
| 3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 7.18 | 7.34 | 7.34 |
| 4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -2.12 | -3.42 | -3.64 |
| 5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.64 | 4.72 | 3.47 |
| 6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.99 | -4.49 | -5.03 | -3.99 | -4.76 | -2.28-2.74 | -2.71 | -1.77-3.47 | -4.29 | -0.97-2.22 | -1.08 | 1.09-2.33 | -5.54 | -2.77-3.45 | -1.26 |
| MD | 0.08 | -1.07 | -1.36 | |||||||
| MAD | 2.80 | 3.70 | 3.78 | |||||||
| RMSD | 3.34 | 3.93 | 4.15 | |||||||