| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | 1.73 | 1.02 | 0.59 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -1.66 | -1.22 | -0.92 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -1.97 | -1.75 | -1.54 |
| 4 | nh2-bh2 | cbut | | -2 | 1 | | -19.5 | 8.67 | 6.92 | 6.15 |
| 5 | nh2-bh2 | bz h2 | | -3 | 1 | 3 | -48.9 | 8.17 | 6.93 | 5.91 |
| 6 | nh2-bh2 | ch | | -3 | 1 | | -46.1 | 16.55 | 11.82 | 10.32 |
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.70 | -1.43 | -2.22 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.23 | -1.79 | -2.11 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.78 | -0.51 | -0.96 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.35 | -0.18 | 0.54 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 9.44 | 4.90 | 3.46 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.19 | -1.85 | -0.84 |
| MD | | | | | | | | 3.41 | 1.91 | 1.53 |
| MAD | | | | | | | | 4.54 | 3.36 | 2.96 |
| RMSD | | | | | | | | 6.60 | 4.78 | 4.14 |