Density functional: MPWKCIS1K
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 | -0.37 | -1.44 | -1.82 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 2.94 | 3.63 | 3.74 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 5.71 | 6.03 | 6.14 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 1.25 | -1.28 | -2.26 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 9.20 | 7.66 | 4.89 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 5.43 | -0.98 | -3.03 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -2.43 | -3.40 | -5.27 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.38 | -1.35 | -1.24 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.81 | -1.73 | -3.75 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.78 | -1.13 | 1.53 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 4.59 | -1.48 | -6.27 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.04 | -2.59 | 1.67 |
| MD | 2.29 | 0.16 | -0.47 | |||||||
| MAD | 2.99 | 2.73 | 3.47 | |||||||
| RMSD | 3.97 | 3.41 | 3.88 | |||||||