Density functional: revTPSSh
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 | -0.52 | -1.34 | -1.65 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -1.05 | -0.52 | -0.37 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 0.37 | 0.62 | 0.75 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 0.61 | -1.39 | -2.04 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | -1.27 | -2.59 | -4.13 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 5.27 | 0.04 | -1.29 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.66 | -1.47 | -2.49 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -3.27 | -3.98 | -4.08 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.33 | -1.00 | -1.91 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.69 | -1.35 | 0.12 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 6.31 | 1.30 | -1.23 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.41 | -2.48 | -0.30 |
| MD | 0.53 | -1.18 | -1.55 | |||||||
| MAD | 1.90 | 1.51 | 1.70 | |||||||
| RMSD | 2.68 | 1.82 | 2.13 | |||||||