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为了准确的量子力学热化学: (1) 可扩展的实现和对债券附加性纠正和异体反应的比较

Haoyang Wu1, A Mark Payne1, Hao-Wei Pang1

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

The journal of physical chemistry. A
|May 16, 2024
PubMed
概括

从量子力学计算中准确的形成度 (ΔHf) 从经验纠正中受益. 建议在同位体反应 (IDR) 上进行键附加性校正 (BAC),以提高准确性和稳定性.

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