# Emission Using Adaptable Range Separated Hybrids: Thermally Activated Delayed Fluorescence Emitters as Test Case

## TL;DR

This paper extends a method for predicting absorption energy to also predict emission energy in thermally activated delayed fluorescence emitters.

## Contribution

The novel contribution is extending adaptable range-separated hybrids to predict emission energies with structural relaxation.

## Key findings

- The method accurately predicts emission energies in TADF emitters.
- The approach balances descriptions of triplet and singlet excited states.
- The model confirms potential for designing new TADF compounds.

## Abstract

In this contribution, we describe how our methodology of tuning adaptable range separated hybrids (RSHs), recently developed to accurately predict absorption energy associated with charge transfer (CT) excitations, can be extended to take into account structural relaxation and used to predict emission in molecular systems. To test our model, we have focused on a series of thermally activated delayed fluorescence (TADF) emitters that have been the subject of intense theoretical and experimental investigation. The results obtained for these compounds show the very good accuracy of the adaptive tuning procedure of RSHs also for the prediction of emission energies and their balanced description of triplet and singlet excited states, confirming their potential for the exploration of excited states energy surfaces, including for the design of novel TADF compounds.

A novel approach to tune range separated hybrids based on our recently developed method allowing to predict accurately the energy associated with charge transfer excitations, has been extended to take into account structural relaxation and used to predict emission in a series of thermally activated delayed fluorescence emitters.