How we can calculate the pH effect in gaussian?

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s. Thamotharan

What do you want to study exactly?

Effect of pH on what property?

Lluís Artús Suàrez

It depends which effect do you tu study:

If you want to know if protons can interact with a molecule I would just search for the TS between a (H3O+ ---- intermediate).

If you already have find the TS and you want to study what concentration of H3O+ will be necessary for that TS I highly suggest to use microkinetic modelling. A nice program for these calculations is COPASI. It is very easy to use and well documented with manuals and youtube tutorials.

Have a nice day

Niharika Keot

I want to study the PH effect on relaxivity of a complex?