SciPost Chem. 3, 001 (2024) ·
published 13 August 2024
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A set of five compounds containing peroxo, superoxo or bis-μ-oxo moieties has been studied in the gas phase using CCSD(T)/aug-cc-pVQZ, also in combination with Goodson’s continued fraction approach. The corresponding analytical frequencies corroborate assignments of bands from experiments, and thus provide a consistent set of reference data that can be used for benchmarking a range of density functional approximations. A total of 100 density functionals have been checked for the general bond lengths, the specific peroxo/superoxo bond lengths, angles, and vibrational frequencies. There is not one density functional that performs equally well for all of these properties, not even within one class of density functionals.
