Density functional: LC-ωhPBE
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 | -1.97 | -2.84 | -3.05 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 2.89 | 3.46 | 3.55 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 4.83 | 5.09 | 5.20 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | -2.81 | -4.90 | -5.33 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 6.04 | 4.70 | 3.38 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | -0.47 | -5.82 | -6.70 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -3.61 | -4.43 | -5.32 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.32 | -1.13 | -1.11 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -2.20 | -4.48 | -5.24 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.23 | -2.03 | -0.35 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 1.39 | -3.67 | -5.58 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.96 | -2.27 | -0.00 |
| MD | 0.25 | -1.53 | -1.71 | |||||||
| MAD | 2.31 | 3.74 | 3.73 | |||||||
| RMSD | 2.90 | 3.98 | 4.30 | |||||||