Work

Symmetry and Redundancy in Cremer--Pople Phases for Ring Puckering

Year: 2026

Type: article

Abstract: Supporting information for the manuscript Symmetry and Redundancy in Cremer--Pople Phases for Ring Puckering authored by Anxo Lema-Saavedra and Antonio Fernández-Ramos It contains:The HF/3-21G optimized geometries of cyclohexadecane The PBE1PBE/def2tzvp optimized geometries and vibrational frequencies of the most stable conformers obtained at the HF/3-21G level The DLPNO-CCSD(T)/cc-pVTZ single point calculations of the PBE1PBE/def2tzvp optimized geometries The HF and DFT calculations were performed with Gaussian16 whereas the CC calculations were performed with ORCA 6.1.1

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.23985088

Authors: Ramos Fernández, Antonio, Lema-Saavedra, Anxo

Institution: Universidade de Santiago de Compostela

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W7225316417

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