Is there any relation between enthalpy, ionization potential, internal energy and HOMO/LUMO?

I am dehydrogenating a molecule and I need to study the enthalpy of dehydrogenation. If I get any relation between above properties, then I can conclude something for my results.

  • 2
    $\begingroup$ See Koopmans' theorem for a relationship between ionization potential and the HOMO/LUMO gap. $\endgroup$
    – Tyberius
    Jan 16, 2021 at 20:06
  • $\begingroup$ I want enthalpy and internal energy (ground state energy obtained from DFT code) into the equation. $\endgroup$
    – astha
    Jan 16, 2021 at 20:09
  • 1
    $\begingroup$ You could feel free to plot these properties and see if there is a relationship, but there isn't going to be a clean answer to your problem I fear. $\endgroup$ Jan 18, 2021 at 15:55
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    $\begingroup$ Can you please provide some link that establish such relations. $\endgroup$
    – astha
    Jan 22, 2021 at 11:05
  • 2
    $\begingroup$ what is it about dehydrogenation that is of importance for your results? There is a relationship between the change in free energy from reactants to products and the rate of a reaction (this is known as a linear free energy relationship). $\endgroup$
    – Cody Aldaz
    Aug 17, 2021 at 18:19