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.
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Zenodo创建时间：
2025-07-21
