Hi,
I was reading some literature and I saw this sentence: "Obtained single-point energies were converted to the enthalpies and Gibbs free energies using corrections from gas -phase frequency analysis."
When I perform single-point calculations I usually do also frequency analysis at the same time and then I use those values for zero-point corrected, enthalpies and free energies. I have never added thermal corrections from the gas phase calculation to the total energy obtained by single-point.
What do you think about that?
Thanks
Hey Antarip,
thank for your answer! I know well about the output of a frequency calculation in Gaussian. I was just a bit puzzled by those cases where people use the gas-phase corrections for a single point total energy in solvent and usually obtained with a much higher level of theory and bigger basis sets. I do not think it is really jargon because in other references I found after I posted this question actually is clearly specified that someone is doing this way (gas-phase corrections to solvent single point total energies).
I think your procedure is fine. It is conceivable that the authors of the paper you read were using single point energies to estimate solvent effects as an add-on to their gas-phase calculations.
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