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Supplementary data for PhD thesis

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分子结构坐标

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数据链接：

https://zenodo.org/record/10399988 数据链接链接失效反馈

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资源简介：

This upload consists of XYZ coordinates of the complexes and transition states mentioned in the PhD thesis.

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创建时间：

2023-12-18

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Every directory corresponds to an individual application discussed in the paper (xxx). Individual reactions each correspond to a sub-directory, and the latter contains .log and .xyz files for the corr

DataCite Commons2024-03-05 更新110

Data Supporting GoodVibes: Automating and applying thermodynamic corrections to harmonic frequency calculations

热力学校正

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These files are provided in support of the use case in a recent manuscript showing the use of the Python package GoodVibes. This data set contains Gaussian optimization and frequency calculations on

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Glycolonitrile TS27 connecting MIN1 and MIN10 of the CRN

量子化学计算

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DFT-calculated IRCs for TS27 connecting MIN1 and MIN10 of the glyconitrile CRN

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Reaction Trajectory Revealed by a Joint Analysis of Protein Data Bank

蛋白质结构

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Structural motions along a reaction pathway hold the secret about how a biological macromolecule functions. If each static structure were considered as a snapshot of the protein molecule in action, a

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TS 5 to 9, Def2-TZVPP G = -774.558275 +Cl(-) => G = -1234.980891 IRC

化学计算

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Gaussian 16 (C01) calculation

DataCite Commons2024-08-10 更新40