Table 1. Default bond lengths in ångströms for AFIX instructions with and without the NEUT instruction for a temperature of 293 K.
AFIX | m = | 1 | 2 | 3 | 4 | 4[N] | 3[N] | 15[B] | 8[O] | 9 | 9[N] | 16 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
NEUT | X—H | 1.10 | 1.09 | 1.06 | 1.08 | 1.01 | 1.03 | 1.20 | 0.98 | 1.08 | 1.01 | 1.08 |
(X-ray) | X—H | 0.98 | 0.97 | 0.96 | 0.93 | 0.86 | 0.89 | 1.10 | 0.82 | 0.93 | 0.86 | 0.93 |