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Updated: Jun 14, 2025

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从200种结构多样化碳化合物的广泛数据库中获得准确的对角波恩-奥本海默校正的基础集收和实证方法

Amir Karton1

  • 1School of Science and Technology, University of New England, Armidale, New South Wales 2351, Australia.

The journal of physical chemistry. A
|June 13, 2025
PubMed
概括

准确的对角波恩-奥本海默校正 (DBOC) 对计算化学至关重要. 一种新的缩放MP1方法为碳化合物中的高精度DBOC提供了计算经济的方法.

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