Supplemental materials
收藏DataCite Commons2025-09-17 更新2026-01-12 收录
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https://aip.figshare.com/articles/dataset/Supplemental_materials/29999017/1
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资源简介：
The 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.
提供机构：
AIP Publishing
创建时间：
2025-09-17
