TY  - JOUR
PB  - SciPost Foundation
DO  - 10.21468/SciPostChem.3.1.001
TI  - A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
PY  - 2024/08/13
UR  - https://scipost.org/SciPostChem.3.1.001
JF  - SciPost Chemistry
JA  - SciPost Chem.
VL  - 3
IS  - 1
SP  - 001
A1  - Swart, Marcel
AU  - Reimann, Marc
AB  - 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.
ER  -

@Article{10.21468/SciPostChem.3.1.001,
	title={{A benchmark study of dioxygen complexes based on coupled cluster and density functional theory}},
	author={Marcel Swart and Marc Reimann},
	journal={SciPost Chem.},
	volume={3},
	pages={001},
	year={2024},
	publisher={SciPost},
	doi={10.21468/SciPostChem.3.1.001},
	url={https://scipost.org/10.21468/SciPostChem.3.1.001},
}