Unraveling Actinide-Actinide Bonding in Fullerene Cages: A DFT versus Ab Initio Methodological Study

Physical Chemistry Chemical Physics（2023）

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摘要

Actinide–actinide bonding poses a challenge for theory. Here, we calibrate DFT methods vs. ab initio CASPT2.

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关键词

fullerene cages,dft,actinide-actinide

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