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- W2078156767 abstract "A reoptimized density functional theory (DFT) hybrid functional gives orbitals and energies which when substituted into the uncoupled generalized gradient approximation (GGA) sum-over-states expressions gives NMR shielding constants of high accuracy for first- and second-row nuclei. This procedure is validated further and its performance compared against well established exchange-correlation (XC) functionals for the prediction of the third-row 77Se NMR shielding constants, in a series of challenging molecules where both accurate theoretical and experimental data are available. The shielding parameters obtained from this new mixed hybrid GGA scheme provide a significant improvement over conventional XC functionals. and are competitive with the benchmark coupled-cluster singles and doubles (CCSD) methods. From these results together with previous studies it is now apparent that this new GGA shielding scheme provides high accuracy NMR shielding constants for first-, second-and third-row atoms (excluding transition-metal atoms) even in molecules exhibiting large correlation effects." @default.
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- W2078156767 date "2001-02-20" @default.
- W2078156767 modified "2023-09-27" @default.
- W2078156767 title "Accurate non-relativistic density functional theory predictions for<sup>77</sup>Se NMR shielding parameters" @default.
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- W2078156767 doi "https://doi.org/10.1080/00268970010008379" @default.
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