| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | -0.36 | -1.70 | -2.01 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -0.22 | 0.63 | 0.79 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -0.50 | -0.08 | 0.09 |
| 4 | nh2-bh2 | cbut | | -2 | 1 | | -19.5 | 4.23 | 1.01 | 0.43 |
| 5 | nh2-bh2 | bz h2 | | -3 | 1 | 3 | -48.9 | 5.25 | 3.21 | 1.36 |
| 6 | nh2-bh2 | ch | | -3 | 1 | | -46.1 | 10.63 | 2.28 | 1.22 |
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -2.53 | -3.80 | -5.02 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.38 | -2.46 | -2.62 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.20 | -1.38 | -2.30 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.60 | 0.47 | 2.64 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 8.82 | 0.92 | -1.56 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 0.24 | -0.97 | 1.46 |
| MD | | | | | | | | 2.50 | -0.16 | -0.46 |
| MAD | | | | | | | | 3.33 | 1.58 | 1.79 |
| RMSD | | | | | | | | 4.68 | 1.92 | 2.18 |