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Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids?

Iuliucci, Robbie J. ; Hartman, Joshua D. ; Beran, Gregory J. O.

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-03, Vol.127 (12), p.2846-2858 [Periódico revisado por pares]

United States: American Chemical Society

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