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Inorganic Chemistry

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benchmark study

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2 results in Keywords: benchmark study

Inorganic Chemistry

Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes

Vyshnavi Vennelakanti, Michael Taylor, Aditya Nandy, Chenru Duan, Heather Kulik

Version 1 posted 08 May 2023

366

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Theoretical and Computational Chemistry

Spin–State Energetics for Hydride and Helium Models of Transition Metal Complexes: A Benchmark Study of Wave Function Quantum Chemistry Methods

Version 1 posted 16 August 2024

173

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