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- W2076178650 abstract "Abstract The structural and electronic properties of isolated neutral mercury fulminate molecule (C 2 N 2 O 2 Hg) have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometry, vibrational frequencies, electronic structure, and some thermodynamical values of the molecule considered have been obtained in its ground state." @default.
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- W2076178650 date "2004-12-01" @default.
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- W2076178650 title "Density functional theory calculations for mercury fulminate" @default.
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- W2076178650 doi "https://doi.org/10.1016/j.theochem.2004.08.048" @default.
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