| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | 3.47 | 2.60 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -2.74 | -2.09 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -2.66 | -2.09 |
| 4 | nh2-bh2 | cbut | | -2 | 1 | | -19.5 | 7.50 | 5.92 |
| 5 | nh2-bh2 | bz h2 | | -3 | 1 | 3 | -48.9 | 5.81 | 3.59 |
| 6 | nh2-bh2 | ch | | -3 | 1 | | -46.1 | 13.67 | 10.31 |
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 2.27 | 0.31 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.82 | -2.07 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.68 | 1.03 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.13 | 3.42 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.54 | 2.54 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.30 | 0.37 |
| MD | | | | | | | | 2.71 | 1.99 |
| MAD | | | | | | | | 4.30 | 3.03 |
| RMSD | | | | | | | | 5.45 | 4.02 |