In a previous post, I asked about why DFT is notoriously bad at calculating the electronic structure of ground-state (triplet) O2. I now know that the disparity from reality arises from electron self-interaction error.
Is such an error also present in other dioxygen-like species, such as H2O2?
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Topic: DFT Treatment of O2 and H2O2 (Read 1623 times)