Quantum-chemical prediction of molecular and electronic structure of carbon-nitrogen chemical compound with unusual ratio atoms: c(n20)

HIGHLIGHTS

• who: Oleg V. Mikhailov and Denis V. Chachkov from the Department of Analytical Chemistry, Certification and Quality Management, Kazan National Research Technological University, KMarx Street, Kazan, Russia have published the research work: Quantum-Chemical Prediction of Molecular and Electronic Structure of Carbon-Nitrogen Chemical Compound with Unusual Ratio Atoms: C(N20), in the Journal: (JOURNAL)
• what: As follows from the above, the presented results of quantum chemical calculations performed using six different methods, namely four DFT methods (B3PW91/TZVP, B3PW91/ Def2TZVP, M06/TZVP, and M06/Def2TZVP) and two MP methods (MP2/TZVP, MP3/TZVP), unambiguously . . .
  

   

  

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