User:Frodo
Aims and Objectives
This wiki page has been generated in order to summarise the results of a third year computational lab wherein an initial study into the optimisation of bonding etc.
Optimisation of BH3
B3LYP/3-21G level
Optimisation log file here
| summary data | convergence | Jmol | |||
|---|---|---|---|---|---|
|
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000919 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
Predicted change in Energy=-1.635268D-07
Optimization completed.
-- Stationary point found.
|
|