| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | -0.31 | -1.24 | -1.71 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -0.43 | 0.15 | 0.47 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 0.01 | 0.30 | 0.54 |
| 4 | nh2-bh2 | cbut | | -2 | 1 | | -19.5 | 2.48 | 0.21 | -0.64 |
| 5 | nh2-bh2 | bz h2 | | -3 | 1 | 3 | -48.9 | 3.30 | 1.77 | 0.44 |
| 6 | nh2-bh2 | ch | | -3 | 1 | | -46.1 | 8.74 | 2.71 | 1.09 |
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -1.29 | -2.21 | -3.20 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -3.62 | -4.34 | -4.69 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.40 | -1.38 | -1.99 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.43 | -0.62 | 0.47 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 8.19 | 2.43 | 0.69 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.15 | -2.90 | -1.60 |
| MD | | | | | | | | 1.48 | -0.43 | -0.84 |
| MAD | | | | | | | | 2.78 | 1.69 | 1.46 |
| RMSD | | | | | | | | 3.92 | 2.09 | 1.93 |