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Updated: Mar 6, 2026

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Reassessing DFT Rankings for Ambimodal Cycloadditions: The Impact of Accurate CCSD(T) Benchmarks and New

Ruiqi Cong1, Rulin Feng1, Igor Ying Zhang1,2

  • 1Research Center for Chemical Theory at Fudan, State Key Laboratory of Porous Materials for Separation and Conversion, Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200438, China.

The Journal of Physical Chemistry Letters
|March 5, 2026
PubMed
Abstract

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