Accurate triplet energies prediction method based on the hot-band model

Abstract

In this issue of Chem, Popescu and Paton report a new method to predict triplet energy sensitization of small molecules by sampling the instantaneous vertical energy gaps over molecular vibrational motions. This approach has reduced the mean absolute error of predicting E_T from 9.5 to 1.7 kcal/mol compared with previous state-of-the-art methods.