Electronegativity of atoms in molecules

SND-ID: 2021-276-1. Version: 1. DOI: https://doi.org/10.5878/k4b7-yw31


Creator/Principal investigator(s)

Stefano Racioppi - Chalmers University of Technology orcid

Martin Rahm - Charlmers University of Technology orcid

Research principal

Chalmers University of Technology - Institution of Chemistry and Chemical Engineering rorId


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.

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Method and outcome

Data format / data structure

Data collection
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Administrative information

Responsible department/unit

Institution of Chemistry and Chemical Engineering

Topic and keywords

Research area

Theoretical chemistry (Standard för svensk indelning av forskningsämnen 2011)


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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Published: 2021-10-20