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

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