Density functional: RPBE
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 | 2.69 | 0.10 | -2.62 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -1.79 | -0.02 | 1.41 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -2.12 | -1.20 | -0.22 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 7.57 | 2.36 | -3.33 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 8.09 | 5.50 | -1.84 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 17.96 | 6.00 | -4.30 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.55 | -2.40 | -8.67 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.57 | -1.92 | -2.08 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.33 | -0.27 | -5.87 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 6.76 | 2.17 | 5.01 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 11.42 | 3.27 | -5.89 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 2.42 | -0.10 | 5.68 |
| MD | 4.70 | 1.12 | -1.89 | |||||||
| MAD | 5.44 | 2.11 | 3.91 | |||||||
| RMSD | 7.38 | 2.86 | 4.54 | |||||||