[QE-users] [De/hydrogenation] How can I get thermodynamic and activation parameters at some particular T and P using QE or other QE based codes

[Dr. K. C. Bhamu]

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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