Stereoretention in styrene heterodimerisation promoted by one-electron oxidants

<p>This folder contains the optimised geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper title:&nbsp;</p> <p><strong>Stereoretention in styrene heterodimerisation promoted by one-electron oxidants</strong></p> <p>Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1, c2, ...</p> <p>This folder has the following structure and they correspond to the raw data in the SI:</p> <p>/0_sm/&nbsp;&nbsp; &nbsp; &nbsp; --&gt; contains structures for the starting materials</p> <p>/P1/&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;--&gt; structures for reaction pathway P1 (trans-anethole + trans-beta-methylstyrene)</p> <p>/P2/&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;--&gt; structures for reaction pathway P2 (trans-anethole + cis-beta-methylstyrene)</p> <p>/rot_TSs/&nbsp; &nbsp;--&gt; structures for the rotational TS structures connecting pathways P1 and P2</p>