Density functional: PBEh1PBE
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 | -2.79 | -2.86 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 2.74 | 3.17 | 3.13 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 4.44 | 4.64 | 4.64 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | -0.33 | -1.97 | -2.27 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.93 | 4.84 | 3.22 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 2.07 | -2.23 | -2.96 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -3.85 | -4.51 | -5.52 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.99 | -2.59 | -2.50 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.48 | -2.40 | -3.54 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.82 | -0.90 | 0.73 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 3.55 | -0.60 | -4.36 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.50 | -2.44 | 0.46 |
| MD | 0.77 | -0.65 | -0.99 | |||||||
| MAD | 2.48 | 2.76 | 3.02 | |||||||
| RMSD | 2.97 | 3.05 | 3.33 | |||||||