Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics

Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics

© 2010 the Owner Societies. Density functional theory (DFT) is widely used in transition-metal chemistry, yet essential properties such as spin-state energetics in transition-metal complexes (TMCs) are well known to be sensitive to the choice of the exchange-correlation functional. Increasing the am...

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Bibliographic Details
Main Authors:	Nandy, Aditya, Chu, Daniel BK, Harper, Daniel R, Duan, Chenru, Arunachalam, Naveen, Cytter, Yael, Kulik, Heather J
Other Authors:	Massachusetts Institute of Technology. Department of Chemical Engineering
Format:	Article
Language:	English
Published:	Royal Society of Chemistry (RSC) 2021
Online Access:	https://hdl.handle.net/1721.1/134375

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