Difference between revisions of "Introduction to Computation Chemistry"

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===Introduction to WebMO===
 
===Introduction to WebMO===
 
===Setup WebMO Accounts===
 
===Setup WebMO Accounts===
 +
===Calculation of Water vibrational Modes===
 
===Calculation of Atomic Ionization Energies===
 
===Calculation of Atomic Ionization Energies===
  
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===Keto-Enol?===
 
===Keto-Enol?===
 
===Calculation of Water vibrational Modes===
 
 
 
===Calculation of UV-Vis for Conjugated Polyenes===
 
===Calculation of UV-Vis for Conjugated Polyenes===

Revision as of 19:39, 31 January 2019

This physical chemistry lab will introduce student to computational chemistry resources at Monmouth College.

WebMO 18.0

WebMO 18.0 Pro

Introduction to WebMO

Setup WebMO Accounts

Calculation of Water vibrational Modes

Calculation of Atomic Ionization Energies

Make this chart

Data can be found here

Keto-Enol?

Calculation of UV-Vis for Conjugated Polyenes