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Predicting Inverted Singlet-Triplet Gaps with XYG3-Type Doubly Hybrid Functionals

Qinjie Yang1, Xin Xu1,2

  • 1Collaborative Innovation Centre of Chemistry for Energy Materials (iChEM), Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, MOE Laboratory for Computational Physical Science, Research Center for Chemical Theory, Department of Chemistry, Fudan University, Shanghai 200438, China.

Precision Chemistry
|July 30, 2026
PubMed
Summary

Doubly hybrid functionals accurately predict inverted singlet-triplet gaps crucial for organic light-emitting diode (OLED) materials. The XYG2 functional shows the best performance, offering a cost-effective computational approach.

Keywords:
OLEDXYG3double excitationsdouble hybrid functionalinverted singlet–triplet gap

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