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I am trying to compare the Gibbs free energy of reactions such as:

A + 4K(+) --> B(4+)

A + 4Na(+) --> C(4+)

A + 4Li(+) --> D(4+)

A + 4Ca(2+) --> E(8+)

A + 4Mg(2+) --> F(8+)

In these reactions, compound A makes complexes with four cations.

The calculations are run using GFN2-xTB via ORCA.

Since calculation of thermal corrections via vibrational calculations on atoms is not possible, how do I obtain the Gibbs free energy of the cations?

The solvent is acetonitrile.

Is it correct that the enthalpic correction could be obtained with 5/2RT and the entropic correction via the Sackur-Tetrode equation? If so, how do I calculate the latter?

Thank you in advance.

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  • $\begingroup$ there is more than vibrational entropy in the thermal correction, there is a translational component and likely a solvation component you also should be dealing with. $\endgroup$
    – Tristan Maxson
    Commented Feb 19 at 6:45

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