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ZENODO
Dataset . 2023
License: CC BY
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2023
License: CC BY
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2023
License: CC BY
Data sources: Datacite
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Infrared lines of endo and exohedral metallofullerenes

Research datakeyboard_double_arrow_right Dataset 21 Aug 2023 English Publisher:Zenodo
Authors: Barzaga, Ransel; García Hernández, D. Anibal; Díaz-Tendero, Sergio; Sadjadi, SeyedAbdolreza; Manchado, Arturo; Alcami, Manuel; Gómez Muñoz, Marco A.; +1 Authors

doi: 10.5281/zenodo.8215397 , 10.5281/zenodo.8215396

Infrared lines of endo and exohedral metallofullerenes

Abstract

The simulated lines and spectra of the infrared features of metallofullerenes (28 species) are provided. Quantum chemical calculations have been performed to carried out the simulations in the framework of DFT at the B3LYP/6-31G(d) level of theory. The data is sorted in different folders for the lines and spectra, also indicating wether or not are neutral or charged species. A python script is also provided to convert lines into spectra defining the desire FWHM for the Lorentzian function (see README in uncompressed file Data.tar.gz).

Related Organizations
Keywords

DFT, Astrochemistry

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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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