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Journal of the Nigerian Association of Mathematical Physics

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Ab initio and DFT study of Octanitrocubane.

GW Ejuh, NJ Marie, AN Singh

Abstract


The molecular stability, structure, dipole moment, charge transfer, polarizability and energy of Octonitrocubane have been studied by using ab- initio Quantum Mechanical calculations. We have used the Restricted Hartree-Fock (RHF) and density functional Becke3LYP (B3LYP) theories by employing 6-31G, 6- 31++G** and 6-311++G** basis sets for inclusion of electron correlation.



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