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Modeling the THz spectrum of the bentazon

上传者: 2021-02-01 12:24:31上传 PDF文件 426.91KB 热度 18次
Terahertz (THz) spectra of bentazon are determined within the range of 0.3?2.4 THz at room temperature. Density functional methods are used to compute the THz spectra using three different programs: Gaussian03 for isolated-molecule form, DMol3 and CRYSTAL09 for solid-state forms. Among the three, th
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