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- W2079230063 abstract "Proton and fluorine magnetic shielding tensors are calculated for FHF- and HF using coupled Hartree-Fock (CHF) theory with gauge-invariant atomic orbitals (GIAO). The theoretical value of the hydrogen bond shift in FHF- determined from slightly extended basis set studies is in good agreement with experimental results. Thus a recent suggestion that the GIAO CHF approach will suffer from the same deficiencies as the ordinary CHF method for the FHF- ion does not appear to be correct." @default.
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- W2079230063 title "GIAO studies of magnetic shielding in FHF- and HF" @default.
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- W2079230063 doi "https://doi.org/10.1016/0009-2614(76)80119-4" @default.
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