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Retraction Note: High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material

Article scientifique 2025 Anglais

Résumé

Following publication, concerns were raised regarding inaccurate values presented in Tables 1, 2, 5 and 6. The Authors stated that they have made errors in this Article, including the conversion of units from eV to kcal/mol, thermodynamic calculations, calculation of the free energy correction term, and use of inaccurate units of the Boltzmann constant during the calculation of recovery time. Additionally, the Authors stated that most of the calculations in the Article are based on energies obtained using the M062x-D3/6-311++G(2df, 2pd) and DSD-PBEP86/aug-cc-pVDZ, and the generalisation that all calculations were done at the M062X-D3BJ/aug-ccpVTZ is not true.

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Unimuke, T., Louis, H., Ikenyirimba, O., Mathias, G., Adeyinka, A., Nasr, C. (2025). Retraction Note: High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material. https://doi.org/10.1038/s41598-025-23572-0

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Auteur(s)

Tomsmith O. Unimuke Hitler Louis Onyinye J. Ikenyirimba Gideon E. Mathias Adedapo S. Adeyinka Chérif Ben Nasr

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