Application of the Multi-standard Methodology for Calculating ¹H NMR Chemical Shifts

Abstract

Gauge including atomic orbitals (GIAO) ¹H NMR chemical shift calculations have been performed for 66 organic compounds at 72 different levels of theory using the multi-standard approach (MSTD) previously developed for ¹³C NMR. This straightforward computational technique involves the combination of methanol and benzene as standards. The studied methodology has been shown to predict ¹H NMR chemical shifts efficiently at different levels of theory