DELTA50: A Highly Accurate Database of Experimental ¹H and ¹³C NMR Chemical Shifts Applied to DFT Benchmarking.

ABSTRACT: Density functional theory (DFT) benchmark studies of ¹H and ¹³C NMR chemical shifts often yield differing conclusions, likely due to non-optimal test molecules and non-standardized data acquisition. To address this issue, we carefully selected and measured ¹H and ¹³C NMR chemical shifts for 50 structurally diverse small organic molecules containing atoms from only the first two rows of the periodic table. Our NMR dataset, DELTA50, was used to calculate linear scaling factors and to evaluate the accuracy of 73 density functionals, 40 basis sets, 3 solvent models, and 3 gauge-referencing schemes. The best performing DFT methodologies for ¹H and ¹³C NMR chemical shift predictions were WP04/6-311++G(2d,p) and ωB97X-D/def2-SVP, r

SUBMITTER: Cohen RD 

PROVIDER: S-EPMC10051451 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature