Density functional: PBE0
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 | -2.55 | -3.21 | -3.50 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 3.02 | 3.43 | 3.62 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 4.68 | 4.88 | 5.03 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | -1.27 | -2.89 | -3.41 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.43 | 4.30 | 3.40 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 0.90 | -3.44 | -4.44 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -4.33 | -5.00 | -5.65 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.08 | -2.63 | -2.82 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.49 | -2.55 | -2.95 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.31 | -0.20 | 0.66 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 3.41 | -0.77 | -2.01 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.13 | -1.90 | -0.73 |
| MD | 0.57 | -0.83 | -1.07 | |||||||
| MAD | 2.55 | 2.93 | 3.18 | |||||||
| RMSD | 2.99 | 3.26 | 3.50 | |||||||