Density functional: PBE1KCIS
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 | -1.20 | -2.26 | -2.41 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 2.64 | 3.33 | 3.29 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 3.37 | 3.69 | 3.72 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 2.13 | -0.36 | -0.87 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 9.57 | 8.14 | 5.78 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 6.60 | 0.47 | -0.61 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -3.96 | -4.89 | -6.49 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.96 | -1.91 | -1.62 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.21 | -1.96 | -3.80 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.97 | -0.93 | 1.89 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.31 | -0.37 | -4.13 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.44 | -1.91 | 2.12 |
| MD | 2.10 | 0.09 | -0.26 | |||||||
| MAD | 3.20 | 2.52 | 3.06 | |||||||
| RMSD | 4.17 | 3.32 | 3.53 | |||||||