Access to Unsaturated Bicyclic Lactones by Overriding Conventional C(sp3)–H Site Selectivity

This folder /final_xyz/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "<strong>Access to Unsaturated Bicyclic Lactones by Overriding Conventional C(<em>sp³</em>)</strong><strong>-</strong><strong>H Site Selectivity</strong>" Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...本/final_xyz/文件夹包含与论文《通过打破传统C(sp³)-H位点选择性合成不饱和双环内酯》配套的、经密度泛函理论（Density Functional Theory, DFT）优化的分子几何构型（以.xyz格式存储，并附带气相能量E）。若存在构象异构体，则始终按照吉布斯自由能由低到高的升序顺序将其命名为c1（有时会省略）、c2、c3……