Evaluation of quantum chemistry calculation methods for conformational analysis of organic molecules using A-value estimation as a benchmark test

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  • Evaluation of quantum chemistry calculation methods for conformational analysis of organic molecules using <i>A</i>-value estimation as a benchmark test

Description

A-values of 20 substituents were estimated by quantum chemistry calculations of different theoretical levels. Comparison with the reported experimental values provided a good benchmark to evaluate the theoretical levels for the conformational analysis of organic molecules.

Journal

  • RSC Advances

    RSC Advances 13 (51), 35904-35910, 2023-12-12

    The Royal Society of Chemistry

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