Density functional: OLYP
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 | 5.10 | 0.41 | -1.39 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -3.76 | -0.58 | 0.86 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -3.25 | -1.43 | -0.40 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 10.21 | 1.46 | -2.27 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 8.14 | 3.99 | -0.23 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 24.94 | 5.12 | -2.41 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 1.95 | -1.31 | -5.13 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.88 | -1.30 | -2.21 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 6.09 | 0.52 | -2.67 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 10.18 | 3.07 | 5.08 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 16.29 | 2.86 | -2.41 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 4.62 | 1.26 | 4.12 |
| MD | 6.95 | 1.17 | -0.75 | |||||||
| MAD | 8.12 | 1.94 | 2.43 | |||||||
| RMSD | 10.34 | 2.41 | 2.90 | |||||||