Introduction

• the theory of the computational methodology used (this is important, and the only opportunity you have to show me that you understand the material)
• the theory of the chemistry investigated
• chemical relevence
• goals of the study

Methods

• a concise but thorough description of computational methodology (the most concise you can get while still describing in enough detail for a peer to exactly reproduce your results).

Results

• computational results including:
  • images of non-trivial molecular geometries
  • absolute and relative energies
  • any pertinent geometric parameters
  • any pertinent partial charge distributions
• put all info into neat tables whenever possible

Discussion and Conclusions

• discuss and explain all results and class data
• compare to experiment whenever possible
• make sure to address all of the lab questions in a way that is natural and makes sense to someone who hasn't read your laboratory assignment
• draw conclusions

Attached

• description file print out