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评估计算方法来计算五个成员的异环分子的维数的结合能

Alhadji Malloum1,2, Jeanet Conradie1

  • 1Department of Chemistry, University of the Free State, PO BOX 339, Bloemfontein 9300, South Africa.

The journal of physical chemistry. A
|December 11, 2024
PubMed
概括

计算方法准确地预测了五个成员的异环二次体的结合能. DLPNO-CCSD ((T) /CBS和B2K-PLYP方法表现出色,为未来的研究提供可靠的工具.

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