free_energy_ethane

esta.general.free_energy_ethane

GibbsFreeEnergy

Bases: object

A class to calculate the Gibbs free enegy G = E -TS + E_ZPE

TODO:

• Temp and pressure dependence free energy formula and its implementation.

• ZPE calculations .. done (see the code)

get_free_energy()

Units:: Edft : eV S : eV/K temp : K