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rgd1-xtb – Dataset by andreasburger | AlphaNeural AI

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andreasburger/
rgd1-xtb

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Reupload for convience:

RGD1 xTB-level IRCs (RGD1_xTB-IRCs.zip) 760,615 elementary reactions https://engineering.purdue.edu/savoiegroup/data+code.html https://www.nature.com/articles/s41597-023-02043-z