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Updated: Jun 21, 2025

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
Published on: April 19, 2019
Computational methods for investigating organic radical species
Tim Renningholtz1, Ethan R X Lim1, Michael J James1
1The University of Manchester, Oxford Road, Manchester, M13 9PL, UK. michael.james@manchester.ac.uk.
Abstract:
Computational analysis of organic radical species presents significant challenges. This study compares the efficacy of various DFT and wavefunction methods in predicting radical stabilisation energies, bond dissociation energies, and redox potentials for organic radicals. The hybrid meta-GGA M062X-D3(0), and the range-separated hybrids ωB97M-V and ωB97M-D3(BJ) emerged as the most reliable functionals, consistently providing accurate predictions across different basis sets including 6-311G**, cc-pVTZ, and def2-TZVP.
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