Quantum-Chemical Prediction of Molecular and Electronic Structure of Carbon-Nitrogen Chemical Compound with Unusual Ratio Atoms: C(N(20))

Using various versions of quantum-chemical calculation, namely four versions of density functional theory (DFT), (DFT B3PW91/TZVP, DFT M06/TZVP, DFT B3PW91/Def2TZVP, and DFT M06/Def2TZVP) and two versions of the MP method (MP2/TZVP and MP3/TZVP), the existence possibility of the carbon-nitrogen-cont...

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Detalles Bibliográficos
Autores principales: Mikhailov, Oleg V., Chachkov, Denis V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10049734/
https://www.ncbi.nlm.nih.gov/pubmed/36982246
http://dx.doi.org/10.3390/ijms24065172

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10049734/
https://www.ncbi.nlm.nih.gov/pubmed/36982246
http://dx.doi.org/10.3390/ijms24065172

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