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- W2334171118 abstract "While the experimental 1H NMR chemical shiftsof the 1-adamantyl cation can be computed within reasonably small error bounds, the usual Hartree-Fock and density functional quantum-chemical computations, as well as those based on rather elaborate second-order Møller-Plesset perturbation theory, fail to reproduce its experimental 13C NMR chemical shifts satisfactorily. This also is true even if the NMR shielding calculations treat electron correlation adequately by the coupled-cluster singles and doubles model augmented by a perturbative correction for triple excitations (i.e., at the CCSD(T) level) with quadruple-ζ basis sets. We demonstrate that good agreement can be achieved if highly accurate 1-adamantyl cation equilibrium geometries based on parallel computations of CCSD(T) gradients are employed for the NMR shielding computations." @default.
- W2334171118 created "2016-06-24" @default.
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- W2334171118 date "2011-03-01" @default.
- W2334171118 modified "2023-10-01" @default.
- W2334171118 title "Why Benchmark-Quality Computations Are Needed To Reproduce 1-Adamantyl Cation NMR Chemical Shifts Accurately" @default.
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- W2334171118 doi "https://doi.org/10.1021/jp1103356" @default.
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