Data · dataset · 2023
TD-DFT for PZX-tolan and Geometry optimization for Radicals
Listed in RADAR and RADAR4Memory — shown once because both records carry DOI 10.58160/97
This dataset contains (TD-)DFT calculations for a series of N-Tolanyl-phenochalcogenazines PZX in neutral and radical form with two different geometries.
Description
For the radicals, only the DFT geometry optimization is given, while for the neutral forms the TD-DFT calculation is given. The dataset is used in a print publication from the Lambert group with the title “Structure and Photophysics of N-Tolanyl-phenochalcogenazines and their Radical Cations”
Links
Where it is published
- DOI doi.org/10.58160/97 ↗
DOI / persistent id · from radar service eu de
Catalogue records · 1
- OAI-PMH record radar-service.eu/oai/OAIHandler?verb=GetRecord&metadataPrefix=oai_dc&identifier… ↗
metadata API · from radar service eu de
Topics
Provenance · 2 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| RADAR | 10.58160/97 | 7 d ago | JSON v1 |
| RADAR4Memory | 10.58160/97 | 7 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].anzsrc:field:340505 | mapping · radar4memory radar service eu | vocabulary-mapper@1.0.0 | keywords['Physical Organic Chemistry'] |
| concepts[field].anzsrc:field:340505 | mapping · radar service eu de | vocabulary-mapper@1.0.0 | keywords['Physical Organic Chemistry'] |
| concepts[field].local:field:chemistry | mapping · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · radar4memory radar service eu | connector:radar4memory_radar_service_eu@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · radar4memory radar service eu | connector:radar4memory_radar_service_eu@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[method].local:method:dft | mapping · radar4memory radar service eu | vocabulary-mapper@1.0.0 | keywords['DFT'] |
| concepts[method].local:method:dft | mapping · radar service eu de | vocabulary-mapper@1.0.0 | keywords['DFT'] |
| description | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/description |
| license_text | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| publication_date | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| title | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/title |