| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | 0.41 | 0.40 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 3.57 | 3.58 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 2.23 | 2.23 |
| 4 | nh2-bh2 | cbut | | -2 | 1 | | -19.5 | 1.58 | 1.53 |
| 5 | nh2-bh2 | bz h2 | | -3 | 1 | 3 | -48.9 | 11.26 | 11.17 |
| 6 | nh2-bh2 | ch | | -3 | 1 | | -46.1 | 6.08 | 5.82 |
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.64 | -0.67 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -4.67 | -4.70 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.54 | 2.26 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -4.47 | -4.54 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 4.88 | 4.54 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -6.14 | -6.24 |
| MD | | | | | | | | 1.39 | 1.28 |
| MAD | | | | | | | | 4.04 | 3.97 |
| RMSD | | | | | | | | 4.95 | 4.89 |