Dear QE Users, [I am using QE_6.4 and 6.6!!] I am looking for a QE based good reference and some advice for my work: dehydrogenation of a molecule (let's say it is C6H12).
I am trying to calculate dehydrogenation enthalpy of this molecule. I have obtained my dehydrogenation reaction energy diagram for each step but that is at 0K and 0P. ΔG = ΔH - T* ΔS In QE we have T=0, so ΔG = ΔH. Now I want to calculate the thermodynamic and activation parameters at standard (~25 °C, and 0.1MPa) and experimental conditions (~150 °C, and 7MPa) {Please seeTable 1,2 of [1] what I mean for it} with and without the solvent. How can I get these thermodynamic and activation parameters at some particular temperature and pressure? If I am wrong, then I need to use environ code [2] to include the solvent effect in my study. Right? [1]. https://www.sciencedirect.com/science/article/pii/S0360319915005753#appsec1 [2]. https://github.com/environ-developers/Environ/releases If I missed something to explain my problem, I am sorry and I will share it if you suggest the missing information. Any help will be appreciated. Thank you very much Regards K C Bhamu University of Ulsan ROK
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