Is Range Separation Always Necessary for Modelling TADF Emitters? A Benchmark Study of B3LYP on Dispersion-Corrected Geometries vs. Tuned ωB97X-D

Sanyam .; Nishi Tejiyan; Krishna Singh; Anirban Mondal

doi:10.1039/d6cp00979d

January 1, 2026Physical Chemistry Chemical Physics

Is Range Separation Always Necessary for Modelling TADF Emitters? A Benchmark Study of B3LYP on Dispersion-Corrected Geometries vs. Tuned ωB97X-D

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Key Points

This research questions whether range separation is essential for accurately modeling TADF emitters.
Compared B3LYP on dispersion-corrected geometries to tuned ωB97X-D for TADF emitters.
Evaluated the effectiveness of each functional in capturing charge-transfer excited states.
B3LYP with dispersion corrections provided comparable results to tuned ωB97X-D.
Findings indicate potential for simplified modeling approaches without full tuning necessity.

Implication

Benchmark study evaluates modeling TADF emitters, suggesting implications for computational approaches.

Abstract

Thermally activated delayed fluorescence (TADF) emitters are commonly modeled using optimally tuned range-separated density functionals to capture their charge-transfer–dominated excited states. However, the necessity of such tuning remains an open...

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Cite This Study

. et al. (2026) studied this question.

synapsesocial.com/papers/6a2a526080c8f91e7f39e576 https://doi.org/10.1039/d6cp00979d

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Is Range Separation Always Necessary for Modelling TADF Emitters? A Benchmark Study of B3LYP on Dispersion-Corrected Geometries vs. Tuned ωB97X-D

Key Points

Implication

Abstract

Discussion

Cite This Study

Is Range Separation Always Necessary for Modelling TADF Emitters? A Benchmark Study of B3LYP on Dispersion-Corrected Geometries vs. Tuned ωB97X-D

Key Points

Implication

Abstract

Discussion

Cite This Study

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