Structures and Spectroscopic Properties of Dicyanoacetylene and Isomers: Density Functional Theory Study
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DOI: 10.5012/JKCS.2004.48.6.568
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摘要: Density functional theory calculations are presented for dicyanoacetylene and its geometrical isomers. The structures harmonic frequencies computed by the BLYP employing basis set. A variety of isomers predicted, relative energies compared to estimate their thermodynamic stability.
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