Density functional: B3P86
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 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | -0.67 | -1.60 | -1.83 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 1.05 | 1.64 | 1.77 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 2.62 | 2.91 | 3.03 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 2.24 | -0.05 | -0.45 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.34 | 3.79 | 2.62 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 6.60 | 0.54 | -0.25 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -1.91 | -2.84 | -3.61 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.52 | -2.26 | -2.43 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.44 | -1.34 | -1.87 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.85 | -0.25 | 1.08 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 6.45 | 0.66 | -1.04 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.28 | -2.14 | -0.63 |
| MD | 1.85 | -0.08 | -0.30 | |||||||
| MAD | 2.75 | 1.67 | 1.72 | |||||||
| RMSD | 3.42 | 2.01 | 2.00 | |||||||