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Updated: Jan 9, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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金标准化学数据库137 (GSCDB137):用于评估和开发密度函数的精确能量差异的多样化集合

Jiashu Liang1, Martin Head-Gordon1,2

  • 1Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California 94720, United States.

Journal of chemical theory and computation
|December 1, 2025
PubMed
概括

GSCDB137是一个新的基准库,用于评估计算化学方法. 它显示,虽然密度函数近似通常遵循预期的性能趋势,但对于特定的属性存在一些例外.

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