Structure Data for "Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions"

Calculated structural data of monomers, dimers, trimers and tetramers of cluster materials for the publication: Sebastian Schwan, Andreas J. Achazi, Ferdinand Ziese, Peter R. Schreiner, Kerstin volz, Stefanie Dehnen, Simone Sanna, Doreen Mollenhauer, "Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions". The structures were pre-optimized using CREST and GFN2-xTB, followed by an optimization at the B3LYP-D3(BJ)/cc-pVDZ level of theory. The file format is xyz.

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https://doi.org/10.1002/jcc.27047

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Structure Data for "Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions"

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