Density functional: HSE03
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 | -1.99 | -2.64 | -2.77 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 2.63 | 3.05 | 3.05 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 4.61 | 4.80 | 4.82 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | -0.18 | -1.75 | -2.16 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.92 | 4.89 | 3.24 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 2.18 | -1.94 | -2.88 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -3.83 | -4.46 | -5.52 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.22 | -2.81 | -2.73 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.68 | -2.51 | -3.69 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.56 | -1.13 | 0.46 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 3.54 | -0.44 | -4.06 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.77 | -2.70 | 0.11 |
| MD | 0.73 | -0.64 | -1.01 | |||||||
| MAD | 2.51 | 2.76 | 2.96 | |||||||
| RMSD | 3.00 | 3.07 | 3.32 | |||||||