Data · dataset · 2021
Electronegativity of atoms in molecules
Listed in Researchdata.se
The purpose of this study is to investigate electronegativity and charges of atoms in molecules.
Description
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.
Links
Where it is published
- DOI doi.org/10.5878/k4b7-yw31 ↗
DOI / persistent id · from researchdata se
Catalogue records · 1
- OAI-PMH record api.researchdata.se/oai-pmh?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3A… ↗
metadata API · from researchdata se
Topics
Provenance · 1 source records, 7 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Researchdata.se | oai:researchdata.se:2021-276-1/1 | 5 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata se | connector:researchdata_se@1.0.0 | |
| description | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/description |
| license_text | source · researchdata se | connector:researchdata_se@1.0.0 | |
| publication_date | source · researchdata se | connector:researchdata_se@1.0.0 | |
| title | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/title |