Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin− Spin …

S Moncho, J Autschbach

Index: Eujen, Reint; Lagow, Richard J. Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1978 , p. 541 - 544

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Citation Number: 39

Abstract

... Journal of Chemical ... J coupling is therefore an excellent testing ground for electronic structure methods, for relativistic quantum chemical methods, and for ... Conversions between J coupling in Hertz and reduced coupling K were based on the following gyromagnetic ratios, in 10 7 ...