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Heat of Formation of Ethyl Alcohol and Dimethyl Ether

The molecular builder (Molecular Builder) is part of the MEDEA standard suite of building tools. This tutorial provides an overview of the Molecular Builder’s basic functionality.

In this application note, we show how to build the isomers ethyl alcohol and di-ethyl ether and calculate their respective heats of formation.

You will learn how to
- Build simple molecules from scratch
- Build up and work with a library of molecules
- Work with models of molecules in non-periodic and periodic representations
- Calculate the heat of formation of molecules

The Molecular Builder interface offers a range of features like coordinated drawing and translation/rotation of groups of atoms. It also allows building up fragment libraries of molecular building blocks, thus making it easy to assemble larger and more complex molecules and to position molecules with respect to e.g. a surface or an interface.

Full Version (pdf): 
application/pdf iconHeat_of_Formation_of_Ethyl_Alcohol_and_Dimethyl_Ether.pdf