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Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory

โœ Scribed by Rudra, Indranil; Wu, Qin; Van Voorhis, Troy


Book ID
115446942
Publisher
American Institute of Physics
Year
2006
Tongue
English
Weight
591 KB
Volume
124
Category
Article
ISSN
0021-9606

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## Abstract Zeroโ€point vibrational corrections are computed at the BP86/AE1 level for the set of 50 transitionโ€metal/ligand bonds that have recently been proposed as testing ground for DFT methods, because of the availability of precise experimental gasโ€phase geometries (Bรผhl and Kabrede, J Chem Th