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Manuscript title: Density functional approximations for consistent spin and oxidation states of oxoiron complexes

Journal: Int. J. Quantum Chem

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DC FieldValueLanguage
dc.contributor.authorVlahovic, Filip-
dc.coverage.spatialES Girona Girona-
dc.date.accessioned2019-11-11T16:53:54Z-
dc.date.available2019-11-11T16:53:54Z-
dc.date.created2019-11-11T17:53:53.447+01:00-
dc.date.issued2019-11-11T17:53:53.447+01:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/1148-
dc.description[FeIV(O)(TMC)(NCCH3)]2+-
dc.publisherDepartment of Chemistry, IChTM, University of Belgrade, Studentski Trg 12-16, 11001 Belgrade, Serbia-
dc.publisherFaculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia-
dc.publisherInnovation center of the Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia-
dc.publisherICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain.-
dc.publisherInstitut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, Facultat de Ciències, 17003 Girona, Spain-
dc.relationOriginal title: Density functional approximations for consistent spin and oxidation states of oxoiron complexes Journal: Int. J. Quantum Chem*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-10-
dc.rightsCC BY 4.0 (c) UdG, 2019-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectDensity Functional Approximations-
dc.subjectInorganic Chemistry-
dc.subjectHigh-Valent Metal Complexes-
dc.subjectSpin State Energy-
dc.titleComplex_11_IS_s12h-
dc.typedataset-
dc.date.updated2019-11-11T16:53:54Z-
cml.program.nameADFen
cml.program.version2013en
cml.program.other01en
cml.methodDFTen
cml.basissetTZ2Pen
cml.multiplicity3en
cml.spintypeUNrestricteden
cml.charge2en
cml.formula.genericC16H35FeN5Oen
cml.calculationtypeSingle point Quilden
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs3en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Oxoiron - DOI: 10.19061/iochem-bd-4-10



Please use this identifier to cite or link to this item: https://iochem.udg.edu:8443/browse/handle/100/1148

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