Conformational stability and structural analysis of methanethiol clusters: a revisit

B3LYP/cc-pV(D/T/Q)Z and CCSD/cc-pVDZ levels of theory predict three minima for both dimers and trimers of methanethiol. Predictions at B3LYP/cc-pVDZ corroborates exceedingly well with the earlier reported experimental value but significantly differ from the previous computational predictions. Intera...

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Detalles Bibliográficos
Autores principales: Tripathi, Manish Kumar, Ramanathan, Venkatnarayan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9040644/
https://www.ncbi.nlm.nih.gov/pubmed/35479559
http://dx.doi.org/10.1039/d1ra04900c

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9040644/
https://www.ncbi.nlm.nih.gov/pubmed/35479559
http://dx.doi.org/10.1039/d1ra04900c

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