rsos180588_si_001.gz (3.78 MB)

Ewels_Structures_ESM.tar.gz.png from Determining addition pathways and stable isomers for CF₃ functionalization of endohedral Gd@C₆₀

Version 2 2020-10-13, 08:38

Version 1 2018-08-20, 16:45

dataset

posted on 2018-08-20, 16:45 authored by Chris Ewels, Jeremy Rio, Hiroyuki Niwa, Haruka Omachi, Hisanori Shinohara, Mark Rayson, Patrick Briddon

Folders containing all calculated optimised atomic structures of Gd@C60(CF3)n in xyz format (Zip and tarred file) and their energies in Hartrees. Remove the .png extension before unpacking.

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metallofullerenes gadolinium density functional calculations addition pathways

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Ewels_Structures_ESM.tar.gz.png from Determining addition pathways and stable isomers for CF3 functionalization of endohedral Gd@C60