Theoretical mass spectra calculations for a few poisonous compounds
收藏NIAID Data Ecosystem2026-05-02 收录
下载链接：
https://zenodo.org/record/14831651
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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.
创建时间：
2025-02-07
