Electronegativity of atoms in molecules

SND-ID: 2021-276

Description Data and documentation

Creator/Principal investigator(s)

Stefano Racioppi - Chalmers University of Technology orcid

Martin Rahm - Charlmers University of Technology orcid

Description

The purpose of this study is to investigate electronegativity and charges of atoms in molecules. These properties have been obtained from topological analyses of the real space representation of the electron energy density. This dataset includes cartesian coordinates as output from molecular calculations done using ADF, at the LC-BLYP/ATZ2P level of theory. A complete set of outputs files is provided for one example molecule, ammonia, NH3. The NH3 example set also contains files (of the type .cube) used for the topological analysis.

Language

English

Research principal, contributors, and funding
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Data contains personal data

No

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Publications

Racioppi, S. and Rahm, M. (2021), In Situ Electronegativity and the Bridging of Chemical Bonding Concepts. Chem. Eur. J.. Accepted Author Manuscript. https://doi.org/10.1002/chem.202103477
DOI: https://doi.org/10.1002/chem.202103477

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Dataset
Electronegativity of atoms in molecules

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NH3.zip (325.92 MB)

Associated documentation

Version 1

Citation

Stefano Racioppi, Martin Rahm. Chalmers University of Technology, Institution of Chemistry and Chemical Engineering (2021). <em>Electronegativity of atoms in molecules</em>. Swedish National Data Service. Version 1. <a href="https://doi.org/10.5878/k4b7-yw31">https://doi.org/10.5878/k4b7-yw31</a>

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Data format / data structure

Other

Creator/Principal investigator(s)

Stefano Racioppi - Chalmers University of Technology orcid

Martin Rahm - Charlmers University of Technology orcid

Published: 2021-10-20