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Updated: Jul 15, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
How accurate are DFT treatments of organic energies?
Matthew D Wodrich1, Clémence Corminboeuf, Peter R Schreiner
1Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, GA 30602, USA.
Abstract:
Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine density functionals, compared by computing the bond separation energies of 72 illustrative hydrocarbons with available experimental data, reveals that only Zhao and Truhlar's recently proposed M05-2X functional, with a 2.13 kcal/mol average deviation from experiment, performs satisfactorily. B3LYP and other functionals show larger deviations.
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