Data set for a computational studies on the degradation of the endocrine disruptor acetochlor

Published: 7 September 2022| Version 1 | DOI: 10.17632/25r42hx4xy.1
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Description

The data set contains the results obtained from a computational study involving simulations of PES SCAN, QTAIM and IQA to analyse the mechanisms of degradation of the endocrine disruptor acetochlor. The dataset is divided into folders, and each directory contains the data referring to the methodologies used in the work.

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Institutions

Universidade de Sao Paulo Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo Escola de Artes Ciencias e Humanidades, Universidade Federal do ABC

Categories

Theoretical Chemistry, Endocrine Disruptor, Degradation Mechanism, Computational Chemistry, DFT Method Application, Pesticide as Food Contaminants

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