Application of the Multi-standard
Methodology for
Calculating <sup>1</sup>H NMR Chemical Shifts
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Abstract
Gauge including atomic orbitals (GIAO) <sup>1</sup>H
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 <sup>13</sup>C NMR. This straightforward
computational technique involves the combination of methanol and benzene
as standards. The studied methodology has been shown to predict <sup>1</sup>H NMR chemical shifts efficiently at different levels of theory