The layered crystal structure of entecavir monohydrate (ETV‐H) prepared in pure water is firstly reported and studied using DFT method at B3LYP/6‐311+G (d,p) level in article number 2000007 by Jianguang Zhou and co‐workers. The calculated vibrational frequencies are consistent with experimental spectra. The theoretical calculated interlayer space result, MEP and NBO results further illustrate the layered structure of ETV‐H.

中文翻译：

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恩替卡韦一水合物：层状晶体结构恩替卡韦一水合物：在纯水中制备并通过DFT计算（晶体研究与技术7/2020）

周建光及其同事在文章编号2000007中首次报道了B3LYP / 6-311 + G（d，p）级别的纯水制备的恩替卡韦一水合物（ETV-H）的层状晶体结构。计算出的振动频率与实验光谱一致。理论计算的层间空间结果，MEP和NBO结果进一步说明了ETV-H的分层结构。