Density functional: PBE
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 | -2.70 | -3.32 | -3.85 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 1.70 | 2.08 | 2.45 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 1.01 | 1.21 | 1.46 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 1.15 | -0.38 | -1.35 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.53 | 4.42 | 3.37 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 5.12 | 0.95 | -0.94 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -5.48 | -6.13 | -6.97 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.31 | -2.78 | -3.19 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.38 | -2.48 | -2.96 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 2.62 | 1.36 | 1.79 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.78 | 1.75 | 0.23 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 0.11 | -0.40 | 0.39 |
| MD | 1.01 | -0.31 | -0.80 | |||||||
| MAD | 2.82 | 2.27 | 2.41 | |||||||
| RMSD | 3.48 | 2.80 | 3.00 | |||||||