Density functional: PBEhPBE
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 | -2.12 | -2.97 | -3.03 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 1.33 | 1.87 | 1.81 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 0.67 | 0.93 | 0.93 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 2.37 | 0.37 | 0.07 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 6.18 | 4.97 | 3.10 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 6.64 | 1.58 | 0.86 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -4.84 | -5.60 | -6.80 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.21 | -2.98 | -2.77 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.38 | -2.37 | -3.78 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.95 | -0.38 | 1.87 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.96 | 1.17 | -2.52 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.39 | -1.65 | 1.80 |
| MD | 1.26 | -0.42 | -0.71 | |||||||
| MAD | 2.92 | 2.24 | 2.44 | |||||||
| RMSD | 3.68 | 2.75 | 2.96 | |||||||