December 03, 2021, 09:20:06 PM
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Topic: Orca - calculations, Gibbs energy, solvent  (Read 170 times)

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Offline astor

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Orca - calculations, Gibbs energy, solvent
« on: November 18, 2021, 03:10:07 PM »
Hi,

I would like to ask you a question about basics of computational chemistry.

I need to calculate free Gibbs energy of the reaction in solvent, so I need to calculate data for reactants and products. But the point is that teacher told us not to calculate the Gibbs energy of molecules in solvent, but to calculate single point energies in solvent and add some contributions to this energy. One should be contribution from frequency calculation in vacuum, and what about the second contribution for the solvent? What calculation should I do and what number I need from this calculation? I do calculations in Orca.
Thank you

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