Theoretical mass spectra calculations for a few poisonous compounds
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资源简介：
The scripts and trajectories for calculating a few different substances are stored here. Calculations were performed using xTB, CREST, QCxMS, and DissMD software. The list of substances is the following: 1,2-Dichlorodibenzo-P-dioxin; 1,3-Dichlorodibenzo-P-dioxin; 1,4-Dichlorodibenzo-P-dioxin; Methanol; o-Chlorophenoxyacetic acid; Vinclozoline.
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Zenodo创建时间：
2025-02-07
