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ABSTRACT:
SUBMITTER: Dahanayake JN
PROVIDER: S-EPMC5638705 | biostudies-literature | 2017 Nov
REPOSITORIES: biostudies-literature
Journal of computational chemistry 20170821 30
The ability of electronic structure methods (11 density functionals, HF, and MP2 calculations; two basis sets and two solvation models) to accurately calculate the <sup>19</sup> F chemical shifts of 31 structures of fluorinated amino acids and analogues with known experimental <sup>19</sup> F NMR spectra has been evaluated. For this task, BHandHLYP, ωB97X, and Hartree-Fock with scaling factors (provided within) are most accurate. Additionally, the accuracy of methods to calculate relative change ...[more]