Density functional: X3LYP
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 | 2.46 | 1.34 | 0.96 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -1.60 | -0.87 | -0.73 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 0.47 | 0.83 | 0.96 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 8.14 | 5.59 | 4.61 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 7.44 | 6.04 | 3.46 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 15.60 | 9.11 | 7.04 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 2.21 | 1.25 | -0.40 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.79 | -1.71 | -1.79 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.09 | 0.72 | -1.22 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.48 | -1.99 | -0.09 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 9.87 | 4.63 | -0.29 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.60 | -3.53 | -0.65 |
| MD | 3.73 | 1.78 | 0.99 | |||||||
| MAD | 4.56 | 3.13 | 1.85 | |||||||
| RMSD | 6.41 | 4.05 | 2.74 | |||||||