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Table 1 The calculated HOMO–LUMO energies/eV and optimized geometry of the synthesized compounds (B3LYP/6-311 +  + G (d))

From: Computational and theoretical chemistry of newly synthesized and characterized 2,2’-(5,5’-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides

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BMC Chemistry

ISSN: 2661-801X

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