Skip to main content

All Questions

Filter by
Sorted by
Tagged with
6 votes
1 answer
432 views

Ground state oxidation potential and Ionization potential from density functional theory (DFT)

Can someone please tell me how to calculate the ground state oxidation potential (GSOP)? I understand that according to Koopmans' theorem, the negative of HOMO can be considered as the GSOP. Is there ...
Rag's user avatar
  • 79