04 November 2021 1 6K Report

I am trying to use Gaussian 09 to get the reorganization energy between SF6+/- ion pairs assuming no solvent or vacuum with a 4-points calculation. I have noticed that the result I got is a negative number, is this normal? I am trying to get electron transfer rate but this will give me sqrt(negative) type of issue. The result i got and some input file i used is attached. Thank you!

More Zhibo Liu's questions See All
Similar questions and discussions