dataset
posted on 2025-09-17, 12:07 authored by Mingyang Shi, Xiujuan Cheng, Xuying Zhou, Kunyang Cheng, Deliang Chen, Gang Jiang, Jiguang DuThe Cartesian coordinates of optimized structures for cyclo[N]carbon (include C12, C14 and C16), the distances between the gas molecules and the cyclo[N]carbon, adsorption energies between cyclo[N]carbon and gas molecules, the local energy decomposition (LED) of the DLPNO-CCSD(T) correlation contributions to interaction energies for between cyclo[N]carbon and gas molecules, ESP of Mg2@(C16)2, topological parameters of bond critical points (BCP) and the plots of the ∇2ρ in Mg2@(C16)2, adsorption energies between Mg2@(C16)2 and gas molecules.
