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Evaluation of quantum chemistry calculation methods for conformational analysis of organic molecules using A-value estimation as a benchmark test
Bibliographic Information
- Other Title
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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
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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
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- RSC Advances
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RSC Advances 13 (51), 35904-35910, 2023-12-12
The Royal Society of Chemistry
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Keywords
Details 詳細情報について
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- CRID
- 1050585658871492224
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- ISSN
- 20462069
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- Text Lang
- en
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- Article Type
- journal article
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- Data Source
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- IRDB
- Crossref
- KAKEN
- OpenAIRE