Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+

Neese, Frank; Hauser, Andreas W; Daku, Latévi Max Lawson; Casida, Mark E.; Fouqueau, Antony

doi:10.1063/1.1839854

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Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+

Author(s): Antony Fouqueau , Mark E. Casida , Latévi Max Lawson Daku , Andreas Hauser , Frank Neese

Publication date Created: January 22 2005

Publication date (Print): January 22 2005

Journal: The Journal of Chemical Physics

Publisher: AIP Publishing

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Toward reliable density functional methods without adjustable parameters: The PBE0 model

Carlo Adamo, Vincenzo Barone (1999)

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A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke (1993)

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Fully optimized contracted Gaussian basis sets for atoms Li to Kr

Ansgar Schäfer, Hans. Horn, Reinhart Ahlrichs (1992)

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Title: The Journal of Chemical Physics

Abbreviated Title: The Journal of Chemical Physics

Publisher: AIP Publishing

ISSN (Print): 0021-9606

ISSN (Electronic): 1089-7690

Publication date Created: January 22 2005

Publication date (Print): January 22 2005

Volume: 122

Issue: 4

Page: 044110

Article

DOI: 10.1063/1.1839854

SO-VID: e08cc58e-c977-4015-80d7-830b992f42cd

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Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+

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Fracture and Structural Integrity

Most cited references 49

Toward reliable density functional methods without adjustable parameters: The PBE0 model

A new mixing of Hartree–Fock and local density-functional theories

Fully optimized contracted Gaussian basis sets for atoms Li to Kr

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