Identifying stereoisomers by ab-initio calculation of secondary isotope shifts on NMR chemical shieldings.

While generally both influences are of equal importance, there is a slight trend visible, that the calculation of the chemical shifts at the MP2 level of theory improves the results more than if only the force field is calcuated at the MP2 level of theory, which in some cases leads to an overestimation of the secondary isotop effects with respect to the full MP2 result.

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