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

DOI オープンアクセス

説明

<jats:p> <jats:italic>A</jats:italic>-values of 20 substituents were estimated by quantum chemistry calculations of different theoretical levels.</jats:p>

収録刊行物

  • RSC Advances

    RSC Advances 13 35904-35910, 2023-01-01

    Royal Society of Chemistry (RSC)

詳細情報 詳細情報について

  • CRID
    1870865118102441600
  • DOI
    10.1039/d3ra06783a
  • ISSN
    20462069
  • データソース種別
    • OpenAIRE

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