Theoretical mass spectra calculations for a few poisonous compounds

Tikhonov, Denis

doi:10.5281/zenodo.14831652

Published February 7, 2025 | Version v1

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Theoretical mass spectra calculations for a few poisonous compounds

Tikhonov, Denis¹

1. Deutsches Elektronen-Synchrotron DESY

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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License: Creative Commons Attribution 4.0 International

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Created: February 7, 2025
Modified: February 7, 2025

Theoretical mass spectra calculations for a few poisonous compounds

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