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Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O(2) Bond: A Key Step in Water Splitting Reactions

[Image: see text] A very fascinating aspect in quantum chemical research is to determine the accurate and cost-effective methods for the calculation of electronic and structural properties through a benchmark study. The current study focuses on the performance evaluation of density functional theory...

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Detalles Bibliográficos
Autores principales:	Kosar, Naveen, Ayub, Khurshid, Gilani, Mazhar Amjad, Muhammad, Shabbir, Mahmood, Tariq
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9348009/ https://www.ncbi.nlm.nih.gov/pubmed/35935283 http://dx.doi.org/10.1021/acsomega.2c01331

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