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Benchmarking quantum chemical methods for accurate gas-phase structure predictions of carbonyl compounds: the case of ethyl butyrate

High-resolution spectroscopy techniques play a pivotal role to validate and efficiently benchmark available methods from quantum chemistry. In this work, we analyzed the microwave spectrum of ethyl butyrate within the scope of a systematic investigation to benchmark state-of-the-art exchange–correla...

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Detalles Bibliográficos
Autores principales: Sutikdja, Lilian W., Nguyen, Ha Vinh Lam, Jelisavac, Dragan, Stahl, Wolfgang, Mouhib, Halima
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10015624/
https://www.ncbi.nlm.nih.gov/pubmed/36857713
http://dx.doi.org/10.1039/d2cp05774c