Vaspkit for entropy (T*S) and Gibbs (G) free energy calculations?

05 June 2023 0 7K Report

Hi Collegues,

To calculate entropy (T*S) and Gibbs (G) free energy of electroreductions using computational hydrogen electrode (CHE) model (according to this equation, G = E + ZPE - TS + U), can we use vaspkit after frequency calculation by VASP? I have attached some examples they mentioned on the vaspkit.

Thank you.

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