Density functional: HSE06
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 | -2.06 | -2.48 | -2.71 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 2.67 | 2.92 | 3.06 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 4.38 | 4.52 | 4.60 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | -0.13 | -1.23 | -1.70 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.94 | 5.12 | 4.21 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 2.30 | -0.83 | -1.83 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -3.80 | -4.27 | -4.83 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.06 | -2.32 | -2.59 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.40 | -2.11 | -2.54 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.81 | 0.15 | 0.38 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 3.63 | 0.59 | -1.32 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.56 | -1.49 | -1.08 |
| MD | 0.81 | -0.12 | -0.53 | |||||||
| MAD | 2.48 | 2.34 | 2.57 | |||||||
| RMSD | 2.97 | 2.80 | 2.91 | |||||||