Double-hybrid density functionals applied to a large set of INVEST systems: validating the (SOS1-)PBE-DH-INVEST expressions

Abstract

We thoroughly assess here the recently developed PBE-DH-INVEST expression and its SOS1-PBE-DH-INVEST variant, both belonging to the family of double-hybrid (DH) density functionals, against the NAH159 dataset of organic molecules displaying a very low (positive or even negative) energy gap, ΔEST, between the lowest-energy excited-state of singlet (S1) and triplet (T1) multiplicity. The NAH159 dataset comprises a large set of substituted derivatives of azulene, azupyrene, isopyrene, heptalene, cyclazine (or monoazaphenalene), pentazine (or pentaazaphenalene), and heptazine (or heptaazaphenalene) systems, thus covering most of the chemical templates so far discovered displaying ΔEST < 0 values. The performance of any model able to deliver correct ΔEST values, both in sign and magnitude, is critical for further studies in OLEDs and related applications. Given the robustness and accuracy of the results obtained by the (SOS1-)PBE-DH-INVEST functionals, together with their moderate basis set dependence, we can recommend them as an alternative to more costly wavefunction-based methods or other DH density functionals.

Graphical abstract: Double-hybrid density functionals applied to a large set of INVEST systems: validating the (SOS1-)PBE-DH-INVEST expressions

Supplementary files

Article information

Article type
Paper
Submitted
05 May 2025
Accepted
04 Jun 2025
First published
05 Jun 2025
This article is Open Access
Creative Commons BY-NC license

J. Mater. Chem. C, 2025, Advance Article

Double-hybrid density functionals applied to a large set of INVEST systems: validating the (SOS1-)PBE-DH-INVEST expressions

P. Maiz-Pastor, A. J. Pérez-Jiménez and J. C. Sancho-García, J. Mater. Chem. C, 2025, Advance Article , DOI: 10.1039/D5TC01799H

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