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- W1966242607 abstract "59Co NMR shielding tensor σ calculation using perturbation theory within the framework of Ligand Field–Density Functional Theory (LF–DFT) [1] is implemented for transition-metal complexes as an extension of the LF–DFT methodology. We give some first results for absolute and relative shielding tensors, which are in a good agreement with experimental results as well as with other theoretical calculations." @default.
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- W1966242607 date "2010-08-01" @default.
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- W1966242607 title "Calculation of 59Co shielding tensor using LF–DFT" @default.
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- W1966242607 doi "https://doi.org/10.1016/j.theochem.2010.02.027" @default.
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