DFT- Free energy calculation of CO2 intermediates using dmol3?

17 January 2024 0 3K Report

Hi,

I am trying to calculate the gibbs free energy of various CO2 intermediates on my catalyst for mechanism development of CO2R. Can anyone please guide me how to perform these calculations to find out free energy for intermediates? In dmol3 do I first have to adsorb the intermediate and then run frequency calculations? How can I calculate the free energy then?

Any help would be extremely appreciated

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