| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | 3.12 | 2.21 | 1.70 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -0.74 | -0.15 | 0.13 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 4.22 | 4.49 | 4.72 |
| 4 | nh2-bh2 | cbut | | -2 | 1 | | -19.5 | 6.57 | 4.38 | 3.37 |
| 5 | nh2-bh2 | bz h2 | | -3 | 1 | 3 | -48.9 | 7.38 | 5.97 | 4.16 |
| 6 | nh2-bh2 | ch | | -3 | 1 | | -46.1 | 12.68 | 7.01 | 4.99 |
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 3.77 | 2.90 | 1.61 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.66 | -1.48 | -1.66 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.93 | 0.51 | -0.61 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -1.47 | -3.84 | -2.24 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.61 | 2.19 | -0.40 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -4.20 | -5.46 | -3.12 |
| MD | | | | | | | | 3.43 | 1.56 | 1.05 |
| MAD | | | | | | | | 4.61 | 3.38 | 2.39 |
| RMSD | | | | | | | | 5.68 | 3.97 | 2.88 |