Density functional: B1LYP
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 | 3.99 | 2.78 | 2.18 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -2.55 | -1.76 | -1.51 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -0.04 | 0.33 | 0.54 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 9.82 | 6.93 | 5.53 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 7.92 | 6.12 | 2.96 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 18.80 | 11.41 | 8.44 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 3.85 | 2.72 | 0.61 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.03 | -1.12 | -1.21 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 4.25 | 1.23 | -1.03 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.07 | -2.12 | 0.47 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 11.28 | 4.27 | -1.30 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.35 | -4.03 | 0.26 |
| MD | 4.67 | 2.23 | 1.33 | |||||||
| MAD | 5.50 | 3.73 | 2.17 | |||||||
| RMSD | 7.65 | 4.79 | 3.20 | |||||||