Potential Energy Surface (PES) Calculations and Minima of Gallic Acid Derivatives.
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资源简介：
This dataset contains computational files from Potential Energy Surface (PES) studies of gallic acid derivatives using Gaussian 09. The files include scan, optimization, and frequency calculations for exploring torsional profiles, locating stable conformers, and confirming minima. Input (.gjf) and output (.log) files are provided for reuse.
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Zenodo创建时间：
2025-09-16
