A General Method for Constructing and Searching Conformations in Molecular Rings: From Cremer–Pople Coordinates to 3D Geometries

This repository contains electronic structure (ES) optimization outputs from an exhaustive conformacional search on several cyclic molecules. Inside the **_domains.txt the Cremer-Pople coordinates and relative energy of each conformer is shown. The iupac_**.txt contains the CP coordinates for each file inside **_files, following the IUPAC convention in the numeration of the ring atoms, while reduced_iupac_**.txt contains the same data but for the reduced ring in the case of multiple bonds in the ring, where the two atoms involved in the rigid bond are replaced by their mid point. The ES method employed for these calculations is the DFT functional wB97X-D with the basis set def2-TZVPP.