What is the dielectric constant value of alkaline solvent should be taken to investigate the dft first principle calculations using NWChem (COSMO function) or Gaussian?
Follow this links.
https://digitalcommons.lsu.edu/cgi/viewcontent.cgi?article=8909&context=gradschool_disstheses
Article Dielectric Constants of Some Organic Solvent-water Mixtures ...
You may look for the "Minnesota Solvent Descriptor Database" if the values are available for your solvent.
Mrs/Miss.,
In addition you should account for the effect of the ionic strength.
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