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Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory

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Ye, S., & Neese, F. (2010). Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory. Inorganic Chemistry, 49(3), 772-774. doi:10.1021/ic902365a.


Cite as: http://hdl.handle.net/21.11116/0000-0008-0FCA-5
Abstract
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.