Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory (Q46800896)

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English	Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory	scientific article

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Europe PubMed Central

PubMed publication ID

25 December 2017

http://europepmc.org/abstract/MED/18205485

Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory (English)

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Europe PubMed Central

PubMed publication ID

25 December 2017

http://europepmc.org/abstract/MED/18205485

Kristine Pierloot

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Kristine Pierloot

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Steven Vancoillie

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Europe PubMed Central

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25 December 2017

http://europepmc.org/abstract/MED/18205485

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1 January 2008

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25 December 2017

http://europepmc.org/abstract/MED/18205485

Journal of Chemical Physics

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25 December 2017

http://europepmc.org/abstract/MED/18205485

128

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25 December 2017

http://europepmc.org/abstract/MED/18205485

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034104

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25 December 2017

http://europepmc.org/abstract/MED/18205485

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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’)]

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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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Identifiers

10.1063/1.2820786

1 reference

Europe PubMed Central

PubMed publication ID

25 December 2017

http://europepmc.org/abstract/MED/18205485

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

25 December 2017

http://europepmc.org/abstract/MED/18205485

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