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.

本数据集为论文"Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions"（作者：Sebastian Schwan、Andreas J. Achazi、Ferdinand Ziese、Peter R. Schreiner、Kerstin volz、Stefanie Dehnen、Simone Sanna、Doreen Mollenhauer）配套的团簇材料单体、二聚体、三聚体及四聚体的计算结构数据。所有结构先通过CREST与GFN2-xTB进行预优化，随后在B3LYP-D3(BJ)/cc-pVDZ理论水平下完成最终结构优化，数据集文件格式为xyz。