Can anyone help me, how to calculate molecular electrostatic activation using Gaussian-16W ?

22 December 2020 0 2K Report

I am trying to calculate the electrostatic activation of an aromatic molecule containing H, C, N, S, and P. This is a cycloaddition reaction to an unsaturated structure. I am using the M06-2x/6-31G+(d,p) level of theory. How can I do it? SMD solvent system is used. Can anyone help me by giving suggestions for appropriate keywords for input?

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Keshab K. Adhikary

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