Vis enkel innførsel

dc.contributor.authorMalloum, Alhadji
dc.contributor.authorConradie, Jeanet
dc.date.accessioned2022-11-10T10:22:00Z
dc.date.available2022-11-10T10:22:00Z
dc.date.issued2022-03-07
dc.description.abstractTheoretical understanding of dimethylsulfoxide (DMSO) liquid depends on the understanding of the DMSO clusters. In this work, we provide the structures and the energetics of the DMSO clusters. The structures have been generated using ABCluster and further optimized at the MP2/aug-ccpVDZ level of theory. The final structures have been optimized at two different levels of theory: PW6B95D3/aug-ccpVDZ and ωB97XD/aug-cc-pVDZ. The Cartesian coordinates of the structures optimized at the MP2/aug-cc-pVDZ level of theory are also reported. The relative energies of the structures can be used to locate the most favorable structures of the DMSO clusters. The Cartesian coordinates of the structures can be used for further investigations on DMSO clusters. In addition, we report the data related to the quantum theory of atoms in molecule (QTAIM) analysis of the investigated clusters. The QTAIM data reported in this work can be used to understand and determine the nature of noncovalent interactions in DMSO clusters. For further reading and discussion on the data reported here, please report to the original manuscript Malloum and Conradie (2022) [1].en_US
dc.identifier.citationMalloum A, Conradie J. Dimethylsulfoxide (DMSO) Clusters Dataset: DFT Relative Energies, Non-Covalent Interactions, and Cartesian Coordinates. Data in Brief. 2022;42en_US
dc.identifier.cristinIDFRIDAID 2047363
dc.identifier.doi10.1016/j.dib.2022.108024
dc.identifier.issn2352-3409
dc.identifier.urihttps://hdl.handle.net/10037/27327
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relation.journalData in Brief
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2022 The Author(s)en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0en_US
dc.rightsAttribution 4.0 International (CC BY 4.0)en_US
dc.titleDimethylsulfoxide (DMSO) Clusters Dataset: DFT Relative Energies, Non-Covalent Interactions, and Cartesian Coordinatesen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


Tilhørende fil(er)

Thumbnail

Denne innførselen finnes i følgende samling(er)

Vis enkel innførsel

Attribution 4.0 International (CC BY 4.0)
Med mindre det står noe annet, er denne innførselens lisens beskrevet som Attribution 4.0 International (CC BY 4.0)