Journal
INORGANIC CHEMISTRY
Volume 49, Issue 3, Pages 772-774Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic902365a
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Funding
- German Science Foundation [NE 690/7-1]
- SFB813
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The energies of different spin multiplicities of a range of iron complexes are computed using modern density functional theory (DFT) methods of the generalized gradient approximation (GGA; BP86 and OPBE), meta-GGA (TPSS), hybrid meta-GGA (TPSSh), hybrid (B3LYP), and double-hybrid (B2PLYP) types. It is shown that so far only the double-hybrid density functional B2PLYP, in conjunction with large and flexible basis sets (def2-QZVPP), is able to provide qualitatively correct results of spin-state energetics for the investigated non-spin-crossover complexes. An energy difference of -6 to 0 kcal/mol is proposed to be indicative of spin-crossover behavior.
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