Structures used for "Unimolecular Decomposition Reactions of Picric Acid and its Methylated Derivatives — A DFT Study"

DOI

The dataset contains xyz-files with geometries for structures used for calculations in"Unimolecular Decomposition Reactions of Picric Acid and its Methylated Derivatives — A DFT Study".

Identifier
DOI https://doi.org/10.18710/NQKRKJ
Related Identifier IsCitedBy https://doi.org/10.1021/acs.jpca.1c10770
Metadata Access https://dataverse.no/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18710/NQKRKJ
Provenance
Creator Høyvik, Ida-Marie ORCID logo; Wiik, Kristine
Publisher DataverseNO
Contributor Wiik, Kristine; NTNU – Norwegian University of Science and Technology
Publication Year 2022
Rights CC0 1.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/publicdomain/zero/1.0
OpenAccess true
Contact Wiik, Kristine (Sintef)
Representation
Resource Type Dataset
Format text/plain; chemical/x-xyz
Size 2773; 948; 950; 835; 841; 725; 728; 161; 953; 951; 958; 956; 955; 959; 804; 839; 842; 947; 116; 838; 727; 847; 840; 692; 724; 836; 722; 731; 726; 575; 617; 609; 614; 720; 164
Version 1.1
Discipline Chemistry; Natural Sciences