Molecular_Geometries_On_the_adsorption_affinity_of_graphene_and_white_graphene_sheets_by_dioxin-like_pollutants.pdf
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This contains the optimized geometries of 2,3,7,8-te trachloro-p-dibenzodioxin, 2,3,7,8-tetrachlorodibenzofuran, surface models of graphene and white graphene surfaces containing 96 heavy atoms and the adsorption complexes formed by them in stacking and perpendicular conformations. These optimized geometries were obtained with the M062X DFT functional and the 6-311G(d) basis set using the Gaussian09 software.
创建时间：
2020-11-06
