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The performance of Dunning, Jensen, and Karlsruhe basis sets on computing relative energies and geometries

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Metadaten
Document Type:Article
Language:English
Author:Karl N. Kirschner, Dirk Reith, Wolfgang Heiden
Parent Title (English):Soft Materials
Volume:18
Issue:2-3
Pagenumber:15
First Page:200
Last Page:214
ISSN:1539-445X
DOI:https://doi.org/10.1080/1539445x.2020.1714656
Publisher:Informa UK
Date of first publication:2020/02/11
Tag:Basis set; complete basis set limit; mp2; propan-2-ol; water dimer
Departments, institutes and facilities:Fachbereich Informatik
Fachbereich Elektrotechnik, Maschinenbau, Technikjournalismus
Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE)
Institut für funktionale Gen-Analytik (IFGA)
Projects:EI-HPC - Enabling Infrastructure for HPC-Applications (DE/BMBF/13FH156IN6)
Dewey Decimal Classification (DDC):5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Fields of research:Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE) / Forschungsfeld Modellbildung und Simulation
Entry in this database:2020/02/13