I am working on a stacking organic molecule on a 5x5 graphene surface. I like to find out the Ionization Potential and Electron Affinity between the organic molecule and the graphite surface which are situated as a sandwich-like structure. The organic molecules are two kinds, electron-donating and also electron-withdrawing. In which method can I get the appropriate IP and EA values? I mean, how can I define the cationic and anionic radical state in MS?

I like to know another thing, is it possible to calculate Lowdin Population analysis to quantify the charge transfer between the two stacking surface using any module in MS?

--- Keshab K. Adhikary