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- W4382983312 endingPage "172" @default.
- W4382983312 startingPage "172" @default.
- W4382983312 abstract "In the present study, we benchmark computational protocols for predicting Co-59 NMR chemical shift. Quantum mechanical calculations based on density functional theory were used, in conjunction with our NMR-DKH basis sets for all atoms, including Co, which were developed in the present study. The best protocol included the geometry optimization at BLYP/def2-SVP/def2-SVP/IEF-PCM(UFF) and shielding constant calculation at GIAO-LC-ωPBE/NMR-DKH/IEF-PCM(UFF). This computational scheme was applied to a set of 34 Co(III) complexes, in which, Co-59 NMR chemical shift ranges from +1162 ppm to +15,100 ppm, and these were obtained in distinct solvents (water and organic solvents). The resulting mean absolute deviation (MAD), mean relative deviation (MRD), and coefficient of determination (R2) were 158 ppm, 3.0%, and 0.9966, respectively, suggesting an excellent alternative for studying Co-59 NMR." @default.
- W4382983312 created "2023-07-04" @default.
- W4382983312 creator A5015029570 @default.
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- W4382983312 creator A5052403725 @default.
- W4382983312 creator A5057026756 @default.
- W4382983312 date "2023-07-02" @default.
- W4382983312 modified "2023-09-30" @default.
- W4382983312 title "Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift" @default.
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- W4382983312 doi "https://doi.org/10.3390/magnetochemistry9070172" @default.