Density functional: B1P86
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 | -0.91 | -1.82 | -2.00 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 1.62 | 2.19 | 2.29 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 3.60 | 3.89 | 4.00 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 1.15 | -1.07 | -1.39 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.18 | 3.67 | 2.60 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 4.74 | -1.15 | -1.77 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -2.08 | -2.99 | -3.68 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.61 | -2.32 | -2.48 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.19 | -1.54 | -1.99 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.65 | -0.36 | 0.92 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.58 | -0.06 | -1.61 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.42 | -2.20 | -0.82 |
| MD | 1.56 | -0.31 | -0.49 | |||||||
| MAD | 2.56 | 1.94 | 2.13 | |||||||
| RMSD | 3.04 | 2.25 | 2.32 | |||||||