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WebMO Results
WebMO Results
Once all of your Q-Chem jobs are finished, record the following for your molecular orbital calculations:
Record the values of the HOMO and LUMO (in Hartrees).
Display the HOMO and LUMO orbitals and rotate and examine them.
Identify the number of nodes in the HOMO and LUMO. Which orbital should have more nodes? Does it?
Convert the HOMO and LUMO energies from Hartrees to eV.
Compute ΔE for each molecule.
All of these calculations should be done in your Excel table.
If you get an Insufficient memory message, close the viewer tabs you have open for various jobs and try again.
Orbital A
Orbital B
The HOMO and LUMO for benzene are shown here as orbitals A and B. Which is which?
The HOMO and LUMO for benzene are shown here as orbitals A and B. Which is which?
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