Kinetically controlled Z-alkene synthesis using iron-catalysed allene dialkylation

This folder contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Kinetically controlled Z-selective catalytic allene dialkylation" Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...本文件夹作为论文《动力学控制的Z选择性催化联烯双烷基化》（原标题："Kinetically controlled Z-selective catalytic allene dialkylation"）的配套补充材料，存储了经密度泛函理论（DFT, Density Functional Theory）优化的几何结构，相关文件以.xyz格式存储，并附带气相能量E。当存在构象异构体时，所有构象均按照吉布斯自由能由低到高的升序进行命名，编号依次为c1（有时会省略该编号）、c2、c3……