| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | -0.86 | -1.97 | -2.08 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 0.13 | 0.86 | 0.84 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 0.42 | 0.75 | 0.82 |
| 4 | nh2-bh2 | cbut | | -2 | 1 | | -19.5 | 0.88 | -1.76 | -2.04 |
| 5 | nh2-bh2 | bz h2 | | -3 | 1 | 3 | -48.9 | 2.46 | 0.90 | -0.84 |
| 6 | nh2-bh2 | ch | | -3 | 1 | | -46.1 | 7.12 | 0.52 | -0.06 |
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -1.97 | -2.97 | -4.09 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.09 | -0.93 | -0.76 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.41 | -0.10 | -1.25 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.39 | -1.69 | 0.88 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.16 | 0.96 | -1.47 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.67 | -2.30 | 0.87 |
| MD | | | | | | | | 1.55 | -0.64 | -0.76 |
| MAD | | | | | | | | 2.13 | 1.31 | 1.33 |
| RMSD | | | | | | | | 3.19 | 1.53 | 1.66 |