Density functional: M06
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | 2.45 | 2.37 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -0.41 | -0.37 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 0.11 | 0.14 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 3.38 | 3.12 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.79 | 5.46 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 7.77 | 6.82 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 3.03 | 2.88 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.81 | -2.86 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 4.85 | 4.05 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.46 | -0.48 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 4.15 | 3.11 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.13 | -2.18 |
| MD | 2.14 | 1.84 | |||||||
| MAD | 3.11 | 2.82 | |||||||
| RMSD | 3.81 | 3.41 | |||||||