Strong Cu(I)–He interaction at open metal sites enables isotope-selective helium adsorption
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The dataset covers small molecules to large clusters and very accurate methods: canonical CCSD(T) as a reference for small molecules and DLPNO‑CCSD(T) methods. We used the Gaussian 16 and ORCA 5.0.1 program packages. The dataset also contains some Python scripts. This work was funded by the Deutsche Forschungsgemeinschaft (DFG), Project ID 443871192 – GRK 2721: “Hydrogen Isotopes, 1,2,3H” (T.H.) and the European Research Council (ERC) Horizon grant agreement ID 101167472 “2D PolyMembrane” (T.H.).
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Zenodo创建时间：
2025-12-12
