Density functional: B97-2
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 | 2.06 | 0.59 | -0.93 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -0.21 | 0.75 | 1.36 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 2.05 | 2.49 | 2.89 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 4.76 | 1.32 | -2.23 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 7.36 | 5.36 | -1.01 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 12.30 | 3.74 | -2.82 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 0.03 | -1.27 | -6.32 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.28 | -1.60 | -1.12 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.74 | -0.42 | -5.30 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.83 | -0.21 | 4.22 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 8.15 | 0.16 | -8.37 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.18 | -2.27 | 5.22 |
| MD | 3.55 | 0.72 | -1.20 | |||||||
| MAD | 3.66 | 1.68 | 3.48 | |||||||
| RMSD | 5.21 | 2.26 | 4.18 | |||||||