Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | -2.93 | -3.57 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 1.79 | 2.21 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 1.30 | 1.55 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 1.19 | -0.25 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.61 | 4.35 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 4.70 | 0.98 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -5.38 | -6.19 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.82 | -3.35 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.72 | -2.43 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.96 | 1.42 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.46 | 1.91 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.59 | -0.57 |
| MD | 0.80 | -0.33 | |||||||
| MAD | 2.87 | 2.40 | |||||||
| RMSD | 3.41 | 2.91 | |||||||