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Use the density functional optimization (DFT) B3LYP/6-311++G(d,p) to calculate the structure and infrared spectrum of pentachlorophenol. Besides, us the time-dependent density functional (TDDFT) B3LYP/6-311++G(d,p) to calculate uv-visible absorption spectrum of pentachlorophenol. In comparison with the calculated results of uv-visible absorption spectrum of the pentachlorophenol and the uv-visible...
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