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Updated: Sep 12, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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对于 (d) 个块元素,具有双倍和三倍ζ质量的相对式无落高斯基数组: (aug-) RPF-2Z和 (aug-) RPF-3Z

Julielson Dos Santos Sousa1, Anne Kéllen de Nazaré Dos Reis Dias1, Eriosvaldo Florentino Gusmão1

  • 1Department of Chemistry and Molecular Physics, São Carlos Institute of Chemistry, University of São Paulo, São Carlos, São Paulo 13566-590, Brazil.

Journal of chemical theory and computation
|August 6, 2025
PubMed
概括

这项研究为d块元素提供了新的相对论基础集,提供了计算效率. 这些RPF-2Z和RPF-3Z套件,包括增强版本,在量子化学计算中的准确性得到验证.

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