Relative energy of the high-(T2g5) and low-(A1g1) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+: CASPT2 versus density functional theory-Reference-Cited by-同舟云学术

Relative energy of the high-(T2g5) and low-(A1g1) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+: CASPT2 versus density functional theory

Published:2006-09-28 Issue:12 Volume:125 Page:124303
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Pierloot Kristine,Vancoillie Steven

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.2353829

Reference50 articles.

1. Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes

2. Low-Lying Spin States of Iron(II) Porphine

3. Free Energy of Spin-Crossover Complexes Calculated with Density Functional Methods

4. Reparameterization of hybrid functionals based on energy differences of states of different multiplicity

5. Theoretical Study of the Fe(phen)2(NCS)2 Spin-Crossover Complex with Reparametrized Density Functionals

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