| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | -0.72 | -1.46 | -1.69 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 0.26 | 0.72 | 0.82 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 2.86 | 3.08 | 3.17 |
| 4 | nh2-bh2 | cbut | | -2 | 1 | | -19.5 | -0.63 | -2.43 | -2.96 |
| 5 | nh2-bh2 | bz h2 | | -3 | 1 | 3 | -48.9 | 0.12 | -1.12 | -2.58 |
| 6 | nh2-bh2 | ch | | -3 | 1 | | -46.1 | 2.86 | -1.94 | -3.03 |
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.68 | -1.42 | -2.36 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -3.09 | -3.71 | -3.80 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.01 | -1.22 | -2.08 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.00 | -1.74 | -0.43 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 4.81 | 0.20 | -2.57 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.15 | -3.03 | -0.92 |
| MD | | | | | | | | 0.39 | -1.17 | -1.54 |
| MAD | | | | | | | | 1.60 | 1.84 | 2.20 |
| RMSD | | | | | | | | 2.16 | 2.10 | 2.42 |