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• W2113452043 abstract "We investigate the performance for nuclear magnetic constant calculations for a selective set of density functional methods (B3LYP, PBE0, BLYP, PBEPBE, OLYP and OPBE). The testing set includes the 13C, 15N, 17O and 19F magnetic shieldings and chemical shifts of 23 molecules with 64 comparisons altogether. The results are compared and contrasted to the experimental gas phase data. We find that the OPBE exchange-correlation functional performs remarkably well for the whole set of the testing system, rendering OPBE the best GGA (generalized gradient approximation) functional, determined from energy criteria, for the prediction of nuclear magnetic constants." @default.
• W2113452043 created "2016-06-24" @default.
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• W2113452043 date "2006-04-01" @default.
• W2113452043 modified "2023-10-16" @default.
• W2113452043 title "OPBE: A promising density functional for the calculation of nuclear shielding constants" @default.
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• W2113452043 doi "https://doi.org/10.1016/j.cplett.2006.01.095" @default.
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