CCSD(T) Rotational Constants for Highly Challenging C(5)H(2) Isomers—A Comparison between Theory and Experiment

We evaluate the accuracy of CCSD(T) and density functional theory (DFT) methods for the calculation of equilibrium rotational constants ([Formula: see text] , [Formula: see text] , and [Formula: see text]) for four experimentally detected low-lying C [Formula: see text] H [Formula: see text] isomers...

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Detalles Bibliográficos
Autores principales: Thimmakondu, Venkatesan S., Karton, Amir
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10537648/
https://www.ncbi.nlm.nih.gov/pubmed/37764314
http://dx.doi.org/10.3390/molecules28186537

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10537648/
https://www.ncbi.nlm.nih.gov/pubmed/37764314
http://dx.doi.org/10.3390/molecules28186537

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