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ascii xyz files for all pure fullerene isomers from C20 to C80, and stable structures for C28Hn and C40Hn, n=1..5, geometrically optimised with xTB.

Research datakeyboard_double_arrow_right Dataset 29 Oct 2021Publisher:Zenodo

Authors: Ewels, Chris; Tanuma, Yuri; Maekawa, Toru;

doi: 10.5281/zenodo.5615405 , 10.5281/zenodo.5615404

ascii xyz files for all pure fullerene isomers from C20 to C80, and stable structures for C28Hn and C40Hn, n=1..5, geometrically optimised with xTB.

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Abstract

ascii xyz files for all pure fullerene isomers from C20 to C80, and stable structures for C28Hn and C40Hn, n=1..5, geometrically optimised with xTB. Data refers to structures generated with the paper published in MDPI Crystals 2021 article "Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes". Please cite this article if you use this data, many thanks. The article pre-print can be found here: https://www.preprints.org/manuscript/202109.0361/v1 but please cite the final published article.

{"references": ["https://www.preprints.org/manuscript/202109.0361/v1"]}

Related Organizations

Toyo University
Japan
Institut des Matériaux Jean Rouxel
France

Keywords

fullerene, C60, structure, molecular structure, xyz

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