Density functional: τHCTH
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 | 3.29 | 1.45 | 0.42 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -1.81 | -0.58 | -0.32 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -0.41 | 0.19 | 0.38 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 7.78 | 3.81 | 0.91 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 7.74 | 5.67 | -0.83 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 17.64 | 8.04 | 2.47 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 1.27 | -0.17 | -5.07 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.58 | -3.28 | -2.46 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.83 | 0.69 | -4.48 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 4.82 | 0.88 | 5.33 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 11.47 | 4.33 | -6.35 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.79 | -2.88 | 5.24 |
| MD | 4.44 | 1.51 | -0.40 | |||||||
| MAD | 5.20 | 2.67 | 2.85 | |||||||
| RMSD | 7.19 | 3.57 | 3.61 | |||||||