{"@context":"http://schema.org","@type":"Dataset","@id":"https://doi.org/10.26165/JUELICH-DATA/UHTXCG","identifier":"https://doi.org/10.26165/JUELICH-DATA/UHTXCG","name":"Data used in: Design Principles for Metastable Standing Molecules","creator":[{"name":"Arefi, Hadi H.","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0003-4232-5076","identifier":"https://orcid.org/0000-0003-4232-5076"},{"name":"Corken, Daniel","affiliation":"University of Warwick"},{"name":"Tautz, F. Stefan","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0003-3583-2379","identifier":"https://orcid.org/0000-0003-3583-2379"},{"name":"Maurer, Reinhard J.","affiliation":"University of Warwick","@id":"https://orcid.org/0000-0002-3004-785X","identifier":"https://orcid.org/0000-0002-3004-785X"},{"name":"Wagner, Christian","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0002-2117-6289","identifier":"https://orcid.org/0000-0002-2117-6289"}],"author":[{"name":"Arefi, Hadi H.","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0003-4232-5076","identifier":"https://orcid.org/0000-0003-4232-5076"},{"name":"Corken, Daniel","affiliation":"University of Warwick"},{"name":"Tautz, F. Stefan","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0003-3583-2379","identifier":"https://orcid.org/0000-0003-3583-2379"},{"name":"Maurer, Reinhard J.","affiliation":"University of Warwick","@id":"https://orcid.org/0000-0002-3004-785X","identifier":"https://orcid.org/0000-0002-3004-785X"},{"name":"Wagner, Christian","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0002-2117-6289","identifier":"https://orcid.org/0000-0002-2117-6289"}],"datePublished":"2022-03-31","dateModified":"2025-01-16","version":"3","description":["This data set contains computational data (atomic structures, potential energy profiles) used in our DFT study \"Design Principles for Metastable Standing Molecules\" DOI 10.1021/acs.jpcc.2c01514"],"keywords":["Chemistry","Physics","density functional theory, standing molecules, scanning probe microscopy"],"citation":[{"@type":"CreativeWork","text":"Hadi H. Arefi, Daniel Corken, F. Stefan Tautz, Reinhard J. Maurer, and Christian Wagner, Design Principles for Metastable Standing Molecules, J. Phys. Chem. C 2022 DOI: 10.1021/acs.jpcc.2c01514","@id":"https://doi.org/10.1021/acs.jpcc.2c01514","identifier":"https://doi.org/10.1021/acs.jpcc.2c01514"}],"license":{"@type":"Dataset"},"includedInDataCatalog":{"@type":"DataCatalog","name":"Jülich DATA","url":"https://data.fz-juelich.de"},"publisher":{"@type":"Organization","name":"Jülich DATA"},"provider":{"@type":"Organization","name":"Jülich DATA"},"funder":[{"@type":"Organization","name":"European Research Council"}],"distribution":[{"@type":"DataDownload","name":"All_Geometries.zip","fileFormat":"application/octet-stream","contentSize":382171,"contentUrl":"https://data.fz-juelich.de/api/access/datafile/5383"},{"@type":"DataDownload","name":"All_Potential_Energy_Curves.zip","fileFormat":"application/octet-stream","contentSize":8247,"contentUrl":"https://data.fz-juelich.de/api/access/datafile/5382"},{"@type":"DataDownload","name":"TwoDipoleModel.zip","fileFormat":"application/octet-stream","contentSize":101739,"contentUrl":"https://data.fz-juelich.de/api/access/datafile/5381"}]}