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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
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| Materias: | |
| 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 |