(Q57905474)

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Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]

scientific article published on 01 June 2005

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30 December 2019

Comparison of density functionals for differences between the high- (5T2g) and low- (1A1g) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)('NHS4')] (English)

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30 December 2019

Georg Ganzenmüller

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30 December 2019

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30 December 2019

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Nabil Berkaïne

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30 December 2019

Antony Fouqueau

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30 December 2019

Mark E Casida

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30 December 2019

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1 June 2005

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30 December 2019

Journal of Chemical Physics

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30 December 2019

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30 December 2019

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30 December 2019

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30 December 2019

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 the hexaquoferrous cation [Fe(H2O)6]2+

1 reference

https://api.crossref.org/works/10.1063%2F1.1927081

21 January 2018

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+

1 reference

https://api.crossref.org/works/10.1063%2F1.1927081

21 January 2018

Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set

1 reference

https://api.crossref.org/works/10.1063%2F1.1927081

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.1927081

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.1927081

21 January 2018

Generalized Gradient Approximation Made Simple

1 reference

https://api.crossref.org/works/10.1063%2F1.1927081

21 January 2018

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1 reference

https://api.crossref.org/works/10.1063%2F1.1927081

21 January 2018

Density-functional exchange-energy approximation with correct asymptotic behavior

1 reference

https://api.crossref.org/works/10.1063%2F1.1927081

21 January 2018

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1 reference

https://api.crossref.org/works/10.1063%2F1.1927081

21 January 2018

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10.1063/1.1927081

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30 December 2019

PubMed publication ID

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30 December 2019

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