September 30, 2020, 09:10:09 PM
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Topic: DFT Treatment of O2 and H2O2  (Read 142 times)

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Offline Zaphod_B

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DFT Treatment of O2 and H2O2
« on: August 10, 2020, 08:41:09 AM »
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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