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Density functional theory (DFT) calculations of δ(13C) and δ(1H) chemical shifts and 3J(13COO1H) coupling constants of three model hydroperoxides of the naturally occurring cis‐11‐OOH and trans‐9‐OOH isomers of oleate and 9‐cis, 11‐trans‐16‐OOH endo hydroperoxide of methyl linolenate are reported. The computational δ(OOH) for various functionals and basis sets were found to be nearly identical...