Multiwfn forum

nsantos

Member

Registered: 2022-10-21

Posts: 4

Theoretical antioxidant activity

I'm calculating the enthalpy value of the hydrogen atom and the hydrogen proton, but I'm having trouble getting the enthalpy value from the electron value in hydrogen. The calculations are being done via DFT, I would like to know if anyone has an opinion on how to obtain this value?

nsantos

Member

Registered: 2022-10-21

Posts: 4

Re: Theoretical antioxidant activity

electron transfer enthalpy gaussian information

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: Theoretical antioxidant activity

Just perform a regular frequency analysis task for them, you will obtain enthalpy.