Density functional: OPBE
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 | 0.53 | -3.64 | -5.49 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 0.24 | 3.06 | 4.47 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 0.21 | 1.71 | 2.79 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 1.31 | -6.97 | -10.51 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.67 | 1.53 | -2.56 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 12.15 | -6.88 | -14.25 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -4.40 | -7.41 | -11.09 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.19 | -1.66 | -2.50 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.25 | -2.48 | -5.53 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 12.88 | 5.50 | 8.11 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 11.41 | -2.34 | -7.64 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 7.22 | 3.47 | 6.89 |
| MD | 4.39 | -1.34 | -3.11 | |||||||
| MAD | 5.12 | 3.89 | 6.82 | |||||||
| RMSD | 6.86 | 4.43 | 7.69 | |||||||