Published October 29, 2021
| Version 1
Dataset
Open
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.
Creators
- 1. CNRS / Institut des Materiaux Jean Rouxel
- 2. Graduate School of Interdisciplinary New Science, Toyo University
Description
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.
Files
Structures.zip
Files
(237.6 MB)
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md5:3dfefc0c484ab2cdd73c5f06187603d9
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