Article ID Journal Published Year Pages File Type
5374854 Chemical Physics 2011 9 Pages PDF
Abstract
► Benchmarking of SOPPA(CC2) for carbon-carbon coupling constants in carbocycles. ► SOPPA(CC2) scales as SOPPA. ► SOPPA(CC2) performs well for indirect carbon-carbon coupling constants. ► SOPPA(CC2) gives mean absolute errors of 1.11 Hz relative to experimental values. ► SOPPA(CC2) performs better than SOPPA for couplings across more than one bond.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin-spin coupling constants: Carbocycles
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