Density functional: B3PW91
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 | 0.16 | -1.15 | -1.74 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 0.48 | 1.31 | 1.67 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 2.09 | 2.49 | 2.79 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 2.94 | -0.22 | -1.31 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.66 | 3.62 | 1.63 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 8.88 | 0.68 | -1.45 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -1.57 | -2.83 | -4.26 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.62 | -1.68 | -2.03 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.06 | -1.49 | -2.57 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.42 | 0.34 | 2.22 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.50 | -0.27 | -2.97 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.17 | -1.48 | 0.82 |
| MD | 2.57 | -0.06 | -0.60 | |||||||
| MAD | 2.96 | 1.46 | 2.12 | |||||||
| RMSD | 4.07 | 1.79 | 2.30 | |||||||