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Updated: Jul 17, 2025

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PubChemQC B3LYP/6-31G*//PM6 数据集:使用B3LYP/6-31G*计算的8600万个分子的电子结构

Maho Nakata1, Toshiyuki Maeda2

  • 1RIKEN Cluster for Pioneering Research, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.

Journal of chemical information and modeling
|September 7, 2023
PubMed
概括

这项研究展示了超过8500万个分子计算的电子特性的大数据集,为计算化学和药物发现研究提供了宝贵的资源.

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