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The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State

Marjan Krstić1, Karin Fink2, Dmitry I Sharapa3

  • 1Institute for Theoretical Solid State Physics (TFP), Karlsruhe Institute of Technology (KIT), Wolfgang-Gaede-Str. 1, 76131 Karlsruhe, Germany.

Molecules (Basel, Switzerland)
|February 15, 2022
PubMed

Keywords:
DFTHKUST-1MOFbinding energiescopper paddle-wheeleducts adsorptionmulti-reference systemsingle-reference methods

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