Computational data (frequencies calculations) of the nitroxides
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资源简介：
Data associated with https://doi.org/10.1016/j.molliq.2024.126207. This dataset contains the Gaussian checkpoint files (this is a formatted text format, described at https://gaussian.com/interfacing/) corresponding to the frequency calculations performed on each structure (in both solvents and for each complexation state). Check out README.md for detailed data organisation.
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Zenodo创建时间：
2024-08-21
