Density functional: BMK
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 | -1.13 | -2.42 | -2.21 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -0.06 | 0.78 | 0.56 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 1.14 | 1.52 | 1.48 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 0.11 | -2.90 | -2.54 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 0.18 | -1.56 | -3.03 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 4.05 | -3.40 | -2.66 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.30 | -1.43 | -2.29 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.57 | 0.41 | 0.80 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.31 | 0.61 | -0.32 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.38 | -2.15 | 0.97 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.40 | -1.52 | -3.46 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.51 | -2.34 | 1.16 |
| MD | 1.26 | -1.20 | -0.96 | |||||||
| MAD | 1.59 | 1.75 | 1.79 | |||||||
| RMSD | 2.31 | 1.96 | 2.05 | |||||||