Density functional: O3LYP
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 | -2.79 | -3.90 | -4.24 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 2.05 | 2.77 | 2.84 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 3.09 | 3.42 | 3.51 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | -0.04 | -2.70 | -3.62 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 4.72 | 3.07 | 0.19 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 3.92 | -2.86 | -4.85 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -4.58 | -5.61 | -7.52 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.71 | -2.72 | -2.60 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.07 | -2.69 | -4.78 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 2.83 | -0.14 | 2.60 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 6.53 | 0.08 | -5.34 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.05 | -1.62 | 2.92 |
| MD | 1.17 | -1.07 | -1.74 | |||||||
| MAD | 2.70 | 2.63 | 3.75 | |||||||
| RMSD | 3.34 | 3.00 | 4.13 | |||||||