Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes

Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes

Spin crossover (SCO) complexes, which exhibit changes in spin state in response to external stimuli, have applications in molecular electronics and are challenging materials for computational design. We curate a dataset of 95 Fe(II) SCO complexes (SCO-95) from the Cambridge Structural Database that...

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Bibliographic Details
Main Authors: Vennelakanti, Vyshnavi, Taylor, Michael G, Nandy, Aditya, Duan, Chenru, Kulik, Heather J
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering
Format: Article
Language:English
Published: AIP Publishing 2024
Online Access:https://hdl.handle.net/1721.1/156892

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