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

Achazi, Andreas J.Zeise, FerdinandSchreiner, Peter R.Volz, KerstinDehnen, StefanieSanna, SimoneSchwan, SebastianSebastianSchwanMollenhauer, DoreenDoreenMollenhauer2022-11-142022-11-142022-11-11https://jlupub.ub.uni-giessen.de/handle/jlupub/8265http://dx.doi.org/10.22029/jlupub-7654Calculated 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.enAttribution-NonCommercial-NoDerivatives 4.0 InternationalStructure Data for "Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions"