Density functional: B3LYP
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 | 3.30 | 2.16 | 1.40 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -2.32 | -1.59 | -1.12 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -0.34 | 0.00 | 0.36 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 9.21 | 6.45 | 5.01 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 7.56 | 5.77 | 3.65 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 18.01 | 10.85 | 7.97 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 2.90 | 1.79 | 0.23 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.24 | -1.20 | -1.63 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 4.07 | 0.97 | -0.31 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.33 | -1.45 | 0.14 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 11.02 | 4.22 | 1.16 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.01 | -3.38 | -1.05 |
| MD | 4.37 | 2.05 | 1.32 | |||||||
| MAD | 5.19 | 3.32 | 2.00 | |||||||
| RMSD | 7.27 | 4.44 | 3.03 | |||||||