Structure Data for "Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions"
Dateien
Datum
2022-11-11
Autor:innen
Schwan, Sebastian
Mollenhauer, Doreen
Betreuer/Gutachter
Weitere Beteiligte
Achazi, Andreas J.
Zeise, Ferdinand
Schreiner, Peter R.
Volz, Kerstin
Dehnen, Stefanie
Sanna, Simone
Herausgeber
Zeitschriftentitel
ISSN der Zeitschrift
Bandtitel
Verlag
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Zusammenfassung
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.