Benchmarking Periodic Density Functional Theory Calculations for Spin-State Energies in Spin-Crossover Systems

Spin energetics is one of the biggest challenges associated with energy calculations for electronic structure methods. The energy differences of the spin states in spin-crossover compounds are very small, making them one of the most difficult systems to calculate. Few methods provide accurate result...

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Bibliographic Details

Published in:	Inorganic chemistry Vol. 63; no. 29; p. 13338
Main Authors:	Gómez-Coca, Silvia, Ruiz, Eliseo
Format:	Journal Article
Language:	English
Published:	United States 22.07.2024
ISSN:	1520-510X, 1520-510X
Online Access:	Get more information
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