Rep:Mod:YZ13712
Ammonia
B3LYP/3-21G level
Optimisation log file here
| summary data | convergence | Jmol | |||
|---|---|---|---|---|---|
| File:ZYT BH3 OPT.LOG |
Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000922 0.001200 YES |
|