Different coordination forms between FA and Mg2+
收藏NIAID Data Ecosystem2026-05-02 收录
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Density functional theory (DFT) was adopted for the calculations of geometry optimization and vibrational frequency analysis. The B3LYP hybrid functional and 6-31G(d, p) basis set were used. The polarizable continuum models (PCM) solvent model with the experimental solvent (H2O) were utilized to simulate solvent effects. All calculations were achieved using the Gaussian 09 package.
创建时间：
2024-07-15
