Density functional: τHCTHhyb
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 | 0.70 | -0.29 | -0.67 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -0.19 | 0.45 | 0.54 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 1.58 | 1.88 | 1.97 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 3.97 | 1.62 | 0.59 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.09 | 3.67 | 0.76 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 9.39 | 3.44 | 1.29 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.47 | -1.38 | -3.40 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.56 | -2.46 | -2.27 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.77 | -0.59 | -2.77 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 2.63 | -0.08 | 2.61 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.08 | 1.43 | -3.67 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.12 | -2.57 | 1.95 |
| MD | 2.41 | 0.43 | -0.26 | |||||||
| MAD | 2.96 | 1.65 | 1.87 | |||||||
| RMSD | 4.05 | 2.01 | 2.15 | |||||||