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Updated: Jan 7, 2026

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对于和基本频率 (和ZPVE) 的非实证双混合密度函数的精度和缩放因子

B Miguel1,2, E Brémond3, A J Pérez-Jiménez1

  • 1Department of Physical Chemistry, University of Alicante, Alicante, Spain.

Journal of computational chemistry
|December 31, 2025
PubMed
概括

本研究提供了使用双混合密度函数的振动频率和零点振动能量 (ZPVE) 的缩放因子. PBE-QIDH功能为热化学计算和光谱分析提供了最佳的准确性.

关键词:
这就是ZPVEVE.准确度 准确度 准确度 准确度 准确度双混合密度函数的双混合密度函数.和频率是指和频率的和频率.规模因子是一个规模因子.这种振动的频率是振动频率.

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