User:Aa9410

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Introduction

Inorganic computational chemistry is used in this lab to enhance our understanding towards the structure and bonding in complexes. The focus of the project is to optimise the geometry of molecules (FULL NAMES), and gather information on the properties. The programme used in this project include Gaussview 5, Gaussian and XXX.

The Optimization Of Molecules

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BH3: First Run The minimal basis set had the following settings: 3-21G with a DFT and B3LYP method.