| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | -0.99 | -2.20 | -2.81 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 0.30 | 1.08 | 1.41 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -0.06 | 0.30 | 0.58 |
| 4 | nh2-bh2 | cbut | | -2 | 1 | | -19.5 | 3.42 | 0.53 | -0.68 |
| 5 | nh2-bh2 | bz h2 | | -3 | 1 | 3 | -48.9 | 5.66 | 3.85 | 1.52 |
| 6 | nh2-bh2 | ch | | -3 | 1 | | -46.1 | 9.53 | 2.15 | -0.30 |
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -3.57 | -4.70 | -6.34 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.47 | -2.55 | -2.74 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.17 | -1.85 | -3.35 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.93 | 0.75 | 2.96 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 8.05 | 1.04 | -2.28 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 0.56 | -1.12 | 1.98 |
| MD | | | | | | | | 2.21 | -0.23 | -0.84 |
| MAD | | | | | | | | 3.23 | 1.84 | 2.25 |
| RMSD | | | | | | | | 4.40 | 2.25 | 2.74 |