| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | 0.29 | -1.42 | -1.99 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -0.64 | 0.45 | 0.79 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -0.99 | -0.46 | -0.15 |
| 4 | nh2-bh2 | cbut | | -2 | 1 | | -19.5 | 4.52 | 0.45 | -0.60 |
| 5 | nh2-bh2 | bz h2 | | -3 | 1 | 3 | -48.9 | 5.39 | 2.94 | 0.52 |
| 6 | nh2-bh2 | ch | | -3 | 1 | | -46.1 | 12.53 | 2.13 | 0.05 |
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -2.52 | -4.09 | -5.74 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.28 | -1.67 | -1.99 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.76 | -1.41 | -2.84 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 5.87 | 1.73 | 4.41 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 9.93 | 0.29 | -2.79 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 1.85 | 0.26 | 3.04 |
| MD | | | | | | | | 3.23 | -0.07 | -0.61 |
| MAD | | | | | | | | 3.96 | 1.44 | 2.08 |
| RMSD | | | | | | | | 5.46 | 1.84 | 2.69 |