TBD - DNA amination

This folder contains the xTB-optimized geometries (in .xyz format with their associated single point solvent-phase 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, ... Strucutres ending with _3c suffix are from 3-component reactions.本文件夹包含配合论文"<amination title>"所使用的经xTB优化的分子几何结构，相关文件以.xyz格式存储，同时附带其对应的溶剂相单点密度泛函理论（DFT）能量，单位为哈特里（Hartrees）。 当存在多种构象时，构象将按照单点DFT能量由低到高的升序规则进行命名，依次以c1（有时会省略）、c2、c3……编号。 后缀带有_3c的结构均源自三组分反应。