Ceilidh ... Re^5: How to calculate Gibbs-free energy, enthalpy and entropy change in firefly?

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Re^5: How to calculate Gibbs-free energy, enthalpy and entropy change in firefly?

On Wed May 22 '13 6:53am, Leira Ruth A. F. wrote
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>Hello everyone!

>In relation to the calculation of relative Gibbs-free energy of activation in Firefly, do we only need to correct the electronic energy with the Gibbs-free energy correction found in the Thermochemistry part of the output? In other words, are the enthalpy and entropy corrections already included in the Gibbs-free energy correction?

yes :-)

>Just for clarification if the calculation goes the same with Firefly,
>Leira

Wed May 22 '13 3:12pm

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