TBD - DNA amination
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This folder contains the xTB-optimized geometries (in .xyz format with their associated single point solvent-phase corrected DFT energy in Hartrees) accompanying the paper "<amination title>". Where conformers occur, they are always named from the lowest single-point DFT energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...
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Zenodo创建时间：
2025-07-19
