| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | -1.73 | -2.49 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 2.55 | 3.00 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 5.53 | 5.79 |
| 4 | nh2-bh2 | cbut | | -2 | 1 | | -19.5 | -1.83 | -3.68 |
| 5 | nh2-bh2 | bz h2 | | -3 | 1 | 3 | -48.9 | 5.77 | 3.66 |
| 6 | nh2-bh2 | ch | | -3 | 1 | | -46.1 | 1.55 | -3.28 |
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -4.16 | -5.43 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.58 | -3.19 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -2.47 | -5.03 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.11 | -0.33 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 1.86 | -4.18 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.26 | -0.52 |
| MD | | | | | | | | 0.28 | -1.31 |
| MAD | | | | | | | | 2.62 | 3.38 |
| RMSD | | | | | | | | 3.09 | 3.76 |