Supporting Information in PDF
收藏aip.figshare.com2024-10-25 更新2025-01-09 收录
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https://aip.figshare.com/articles/dataset/Supporting_Information_in_PDF/27173109/1
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资源简介：
Assessment of the performance of MP2 vs CCSD(T), Molecular Electrostatic Potential in Monomers, Relationship between change in dipole moment and one-electron oxidation potential, Choice of the basis set and intermolecular distance between monomers, Effect of stacking in benzene derivative-benzene complexes, Non-covalent Interactions in Planar vs Non-Planar Substituents, Intermolecular Distances, Tilt Angle and Twist in Benzene-Benzene Derivative Complexes, Distribution of the Positive Hole in Homogeneous Benzene Derivative-Benzene Derivative Complexes and Population Distribution
对MP2与CCSD(T)性能的评估、单体分子静电势、偶极矩变化与单电子氧化势之间的关系、基组选择及单体间距离、苯衍生物-苯复合物中堆积效应、平面与非平面取代基中的非共价相互作用、分子间距离、苯-苯衍生物复合物中的倾斜角和扭曲、均相苯衍生物-苯衍生物复合物中正空穴分布及电子云分布
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