A General Method for Constructing and Searching Conformations in Molecular Rings: From Cremer–Pople Coordinates to 3D Geometries
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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 ES method employed for these calculations is the DFT functional wB97X-D with the basis set def2-TZVPP.
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Zenodo创建时间：
2025-12-06
