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A benchmark study of aromaticity indexes for benzene, pyridine and the diazines – I. Ground state aromaticity
Five different aromaticity indexes are benchmarked for benzene, pyridine and the diazines in their ground states. A basis set study was performed using the Pople style, Karlsruhe and Dunning's correlation consistent basis sets. Ten different DFT functionals, including LSDA, PBE, PBE0, B3LYP, CA...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society of Chemistry
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8979194/ https://www.ncbi.nlm.nih.gov/pubmed/35425306 http://dx.doi.org/10.1039/d2ra00093h |