Published July 21, 2025
| Version v1
Dataset
Open
Strong Cu(I)–He interaction at open metal sites enables isotope-selective helium adsorption
Authors/Creators
Contributors
Contact person:
Data collector (4):
-
1.
Helmholtz-Zentrum Dresden-Rossendorf
- 2. Universität Leipzig
- 3. Technische Universität Dresden
-
4.
Leipzig University
-
5.
Yonsei University
- 6. Center for Advanced Systems (CASUS) Untermarkt 20, 02826 Görlitz, Germany
Description
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.