Evaluation of the ligand-metal interaction in organogold(III)-pyridines complexes: dataset of the theoretical part of the project

DOI

All output files which constitute the theoretical part of the work: Bond dissociation energies to probe ligand effects on organogold(III)-pyridines complexes: methodological development, π-backdonation investigation and application in catalysis, published in Inorg. Chem. 2023, 62, 33, 13304–13314. All the calculations were performed on the Mesu Supercomputer at Sorbonne Université (https://sacado.sorbonne-universite.fr/mesu-platform/)

Details of the dataset are given in the README file.

Gaussian, Gaussian 16, Revision C.01

ORCA, Program Version 5.0.3

AMS, AMS 2021.104

Identifier
DOI https://doi.org/10.57745/WLIZQB
Related Identifier https://doi.org/10.1021/acs.inorgchem.3c01584
Metadata Access https://entrepot.recherche.data.gouv.fr/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.57745/WLIZQB
Provenance
Creator Dossmann, Héloïse (ORCID: 0000-0003-4844-229X); Bourehil, Lyna ORCID logo; Soep, Clément (ORCID: 0009-0007-5883-770X); Seng, Sopheak ORCID logo
Publisher Recherche Data Gouv
Contributor Dossmann, Héloïse; MeSU Platform; Sorbonne Université; CNRS; Entrepôt-Catalogue Recherche Data Gouv
Publication Year 2023
Funding Reference Labex MiChem ; Synchrotron SOLEIL ; SACADO MeSU platform
Rights etalab 2.0; info:eu-repo/semantics/openAccess; https://spdx.org/licenses/etalab-2.0.html
OpenAccess true
Contact Dossmann, Héloïse (Sorbonne Université)
Representation
Resource Type Dataset
Format application/zip; application/pdf; text/plain
Size 1032125; 10042974; 1782866; 457112; 146044; 6776266; 2262532; 571862; 2171453; 861267; 1857589; 115815627; 192407195; 201458633; 187487192; 120324595; 114871103; 153686868; 121093033; 115879860; 117374509; 119922022; 161634325; 167453093; 226254983; 203911783; 225075205; 220540283; 213473871; 186722751; 166537822; 172067993; 345693355; 163661874; 116015272; 183585111; 134810986; 159054822; 182147551; 179983278; 179610057; 206437617; 208297155; 5875; 20146; 1440437; 19030333; 1567875; 1447187; 17367815; 1796211; 244616; 21741; 1655981; 552207; 167014
Version 1.2
Discipline Chemistry; Natural Sciences
Spatial Coverage IPCM, 4 pl. Jussieu, Paris