Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species.

These differences with experiment indicate that the U(V)-triscarbonato complex is not modeled as accurately as the corresponding U(VI) complex, but calculating NMR shifts can be problematic in U-containing systems where relativisitic effects may be significant [ 85 ], especially for an open shell system such as UO 2 [CO 3 ] 3 5- .

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