Theoretical Actinide Molecular Science

Theoretical Division, Los Alamos National Laboratory

UO2F42-, UO2Cl42-, and UO2(OH)42-. Optimized (DFT-B3LYP-ECP) minimum energy structures ("trans uranyl") and stable conformers with a "cis uranyl" structure. (G. Schreckenbach, P. Jeffrey Hay, Richard L. Martin, J. Comp. Chem. 1999, 20, 70-90)

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