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The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State |
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| Authors: | Marjan Krsti&#x; Karin Fink Dmitry I Sharapa |
| Institution: | 1.Institute for Theoretical Solid State Physics (TFP), Karlsruhe Institute of Technology (KIT), Wolfgang-Gaede-Str. 1, 76131 Karlsruhe, Germany;2.Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany;3.Institute of Catalysis Research and Technology (IKFT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany |
| Abstract: | |
| Keywords: | copper paddle-wheel HKUST-1 MOF educts adsorption binding energies DFT single-reference methods multi-reference system |