Density functional: B98
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 | 0.86 | -0.28 | -0.60 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -0.01 | 0.74 | 0.78 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 2.20 | 2.54 | 2.62 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 4.10 | 1.45 | 0.56 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 6.05 | 4.54 | 1.69 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 9.69 | 3.17 | 1.38 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 0.35 | -0.65 | -2.66 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.40 | -2.41 | -2.12 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.72 | 0.41 | -1.79 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 2.22 | -0.87 | 2.16 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.34 | 1.30 | -2.99 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.72 | -3.29 | 1.17 |
| MD | 2.70 | 0.55 | 0.02 | |||||||
| MAD | 3.22 | 1.80 | 1.71 | |||||||
| RMSD | 4.32 | 2.23 | 1.89 | |||||||