Dimethylsulfoxide (DMSO) clusters dataset: DFT relative energies, non-covalent interactions, and cartesian coordinates

Theoretical 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-cc-pVDZ level of th...

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Detalles Bibliográficos
Autores principales: Malloum, Alhadji, Conradie, Jeanet
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2022
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8933536/
https://www.ncbi.nlm.nih.gov/pubmed/35313495
http://dx.doi.org/10.1016/j.dib.2022.108024

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8933536/
https://www.ncbi.nlm.nih.gov/pubmed/35313495
http://dx.doi.org/10.1016/j.dib.2022.108024

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