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Practical Thermochemistry: Sodium Metal, Chlorine Gas, and Solid Sodium Chloride

This case study covers the practical use of MEDEA to calculate thermochemical functions for solids, molecules and atoms. We will use VASP and PHONON for this, but the current document focuses on the thermochemistry and not the details of the calculations.

Practical Thermochemistry: Sodium Metal, Chlorine Gas, and Solid Sodium  Chloride

As an example we will look into the heat of formation of sodium chloride NaCl(s), the cohesive energy of sodium Na(s) and the heat of formation and bond energy of the gas phase diatomic NaCl(g) and chlorine gas Cl2(g). This will give us a fairly complete view of how our theoretical methods do on a range of different systems.