${}^{27}\text{Al }$ NMR chemical shift of $\text{Al}(\text{OH}{)}_4^{-}$ from first principles. Assessment of error cancellation in NMR chemical shift computations in chemically distinct reference and targeted systems

Ernesto Martinez-Baez, Rulin Feng, Carolyn I. Pearce +2

Predicting accurate NMR chemical shieldings relies upon cancellation of different types of error in the ab initio methodology used to calculate the shielding tensor of the analyte…