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  1. Dihedral-Distribution-Analysis-Based-on-xTB-CREST Dihedral-Distribution-Analysis-Based-on-xTB-CREST Public

    This repository provides the xyz files and code used to generate and analyze the dihedral angle distributions of cinchona alkaloid catalysts.

    Jupyter Notebook

  2. Recording-for-P16_Qian-Ganlu Recording-for-P16_Qian-Ganlu Public

    This contains the recording file for P16_Qian Ganlu