| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | -1.95 | -2.47 | -2.52 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 3.39 | 3.72 | 3.70 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 7.18 | 7.34 | 7.34 |
| 4 | nh2-bh2 | cbut | | -2 | 1 | | -19.5 | -2.12 | -3.42 | -3.64 |
| 5 | nh2-bh2 | bz h2 | | -3 | 1 | 3 | -48.9 | 5.64 | 4.72 | 3.47 |
| 6 | nh2-bh2 | ch | | -3 | 1 | | -46.1 | -0.99 | -4.49 | -5.03 |
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -3.45 | -3.99 | -4.76 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.28 | -2.74 | -2.71 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -1.77 | -3.47 | -4.29 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.97 | -2.22 | -1.08 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 1.09 | -2.33 | -5.54 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.77 | -3.45 | -1.26 |
| MD | | | | | | | | 0.08 | -1.07 | -1.36 |
| MAD | | | | | | | | 2.80 | 3.70 | 3.78 |
| RMSD | | | | | | | | 3.34 | 3.93 | 4.15 |