Multiwfn forum / Theoretical antioxidant activity

Re: Theoretical antioxidant activity

dummy@example.com (sobereva) — Tue, 18 Jul 2023 05:11:44 +0000

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

Re: Theoretical antioxidant activity

dummy@example.com (nsantos) — Tue, 18 Jul 2023 04:50:54 +0000

electron transfer enthalpy gaussian information

Theoretical antioxidant activity

dummy@example.com (nsantos) — Tue, 18 Jul 2023 04:22:37 +0000

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?