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How Accurately Can We Describe Spin Crossover?

Albavera-Mata, Angel et al.
arXiv (OAI Expanded) · Papers
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chemical-physicscomputational-physicsmaterials-science
The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accurate transition temperature prediction, $T_{1/2}$. The difficulty lies in the intricate connection between the spin-crosso
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