{"id":5378,"identifier":"JUELICH-DATA/UHTXCG","persistentUrl":"https://doi.org/10.26165/JUELICH-DATA/UHTXCG","protocol":"doi","authority":"10.26165","publisher":"Jülich DATA","publicationDate":"2022-03-31","storageIdentifier":"s3://10.26165/JUELICH-DATA/UHTXCG","datasetVersion":{"id":741,"datasetId":5378,"datasetPersistentId":"doi:10.26165/JUELICH-DATA/UHTXCG","storageIdentifier":"s3://10.26165/JUELICH-DATA/UHTXCG","versionNumber":3,"versionMinorNumber":1,"versionState":"RELEASED","lastUpdateTime":"2025-01-16T15:19:50Z","releaseTime":"2025-01-16T15:19:50Z","createTime":"2025-01-16T15:19:41Z","license":"CCBY","fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"Data used in: Design Principles for Metastable Standing Molecules"},{"typeName":"author","multiple":true,"typeClass":"compound","value":[{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Arefi, Hadi H."},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Forschungszentrum Jülich GmbH"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0003-4232-5076"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Corken, Daniel"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"University of Warwick"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Tautz, F. 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Arefi, Daniel Corken, F. Stefan Tautz, Reinhard J. Maurer, and Christian Wagner, Design Principles for Metastable Standing Molecules, J. Phys. Chem. C 2022\r\nDOI: 10.1021/acs.jpcc.2c01514"},"publicationIDType":{"typeName":"publicationIDType","multiple":false,"typeClass":"controlledVocabulary","value":"doi"},"publicationIDNumber":{"typeName":"publicationIDNumber","multiple":false,"typeClass":"primitive","value":"10.1021/acs.jpcc.2c01514"},"publicationURL":{"typeName":"publicationURL","multiple":false,"typeClass":"primitive","value":"https://doi.org/10.1021/acs.jpcc.2c01514"}}]},{"typeName":"notesText","multiple":false,"typeClass":"primitive","value":"This dataset consists of three zip files containing\r\n(1) all DFT-optimized geometries of standing molecules used in the paper. The files use the .pdb format.\r\n(2) all DFT energy values obtained for the respective geometries as they are used in the paper\r\n(3) the data used in the two-dipole model.\r\n\r\nAll file names are self-explanatory. Units and column designation are given in the file headers."},{"typeName":"language","multiple":true,"typeClass":"controlledVocabulary","value":["English"]},{"typeName":"grantNumber","multiple":true,"typeClass":"compound","value":[{"grantNumberAgency":{"typeName":"grantNumberAgency","multiple":false,"typeClass":"primitive","value":"European Research Council"},"grantNumberValue":{"typeName":"grantNumberValue","multiple":false,"typeClass":"primitive","value":"ERC-StG 757634"}}]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Wagner, Christian"},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2022-03-31"},{"typeName":"kindOfData","multiple":true,"typeClass":"primitive","value":["Relaxed atomic structure data obtained by density functional theory (DFT)"]},{"typeName":"software","multiple":true,"typeClass":"compound","value":[{"softwareName":{"typeName":"softwareName","multiple":false,"typeClass":"primitive","value":"FHI-AIMS"}}]}]},"fzj":{"displayName":"FZJ Metadata","fields":[{"typeName":"institute","multiple":true,"typeClass":"controlledVocabulary","value":["PGI-3"]},{"typeName":"pof4","multiple":true,"typeClass":"controlledVocabulary","value":["Quantum Nanoscience (POF4-5213)"]}]}},"files":[{"label":"All_Geometries.zip","restricted":false,"version":1,"datasetVersionId":741,"dataFile":{"id":5383,"persistentId":"","pidURL":"","filename":"All_Geometries.zip","contentType":"application/octet-stream","filesize":382171,"storageIdentifier":"s3://juelich_data:18027e015ea-b9bd1618b6e8","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"4cd8e04b5bd18352264a4b0856a708c1bc1e900e3cf0855f7761c6aa0c0f7cbf"},"creationDate":"2022-04-14"}},{"label":"All_Potential_Energy_Curves.zip","restricted":false,"version":1,"datasetVersionId":741,"dataFile":{"id":5382,"persistentId":"","pidURL":"","filename":"All_Potential_Energy_Curves.zip","contentType":"application/octet-stream","filesize":8247,"storageIdentifier":"s3://juelich_data:180235302c3-cd3a79b2a3ef","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"ba891c9a0b07fdcb13c83f825331c15377a76186d1c8b6efb4c02079f7b87454"},"creationDate":"2022-04-13"}},{"label":"TwoDipoleModel.zip","restricted":false,"version":1,"datasetVersionId":741,"dataFile":{"id":5381,"persistentId":"","pidURL":"","filename":"TwoDipoleModel.zip","contentType":"application/octet-stream","filesize":101739,"storageIdentifier":"s3://juelich_data:18023531718-a6f4e29440e9","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"d97ff953ca505db38aa8c86929734ce1b4265986314d64e61dabe2caa22727d6"},"creationDate":"2022-04-13"}}],"citation":"Arefi, Hadi H.; Corken, Daniel; Tautz, F. 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