Multiple Dimerization Modes in Thiocarboxylate Paddlewheel Complexes: a Comprehensive View of Energy Landscapes from DFT Calculations and Statistics. Open data set
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Data supporting the original Figure 7a of the related publication
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ERC – SYNERGY – CASTLE (Multiple Dimerization Modes in Thiocarboxylate Paddlewheel Complexes: a Comprehensive View of Energy Landscapes from DFT Calculations and Statistics) - DATASHEET Authors (ORCID codes) Olga Mironova,1 Giacomo Bellini,1 Alessio Nicolini,1 and Andrea Cornia1 0000-0002-8650-7771 (OM), 0000-0003-0359-0512 (GB), 0000-00024742-5458 (AN), 0000-0001-9765-3128 (AC) Date 2025-12-02 Institutions 1Dipartimento di Scienze Chimiche e Geologiche e UdR INSTM, Università degli Studi di Modena e Reggio Emilia, via G. Campi 103, 41125 Modena, Italy. E-mail: [email protected] Paper citation Chem. Eur. J. 2025, e03004; DOI: 10.1002/chem.202503004 Language English Dataset ID CASTLE-INSTM-Mironova-ChemEurJ2025b-data.zip List of data files available CASTLE-INSTM-Mironova-ChemEurJ2025b-Fig7a_electronic_energies.dat CASTLE-INSTM-Mironova-ChemEurJ2025b-Fig7a_coordinates.xyz Methodology DFT electronic energies and coordinates obtained in relaxed surface scans Data processing and software needed Data were plotted using Origin (OriginLab Co.). All data are provided in ASCII format. Access to the data Andrea Cornia at [email protected]