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dc.contributor.authorSaureu, Sergi-
dc.date.accessioned2016-04-05T07:46:20Z-
dc.date.available2016-04-05T07:46:20Z-
dc.date.created2016-04-05T09:46:19.241+02:00-
dc.date.issued2016-04-05T09:46:19.241+02:00-
dc.identifier.urihttps://iochem-bd.urv.es/browse/handle/100/204-
dc.descriptionOptimized structure DFT/B3LYP*/def2-TZVP of the HS state.-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-2-3-
dc.rightshttp://creativecommons.org/licenses/by/4.0/-
dc.title/Chapter_4/B3LYP_STAR_OPT Fe(acpa)2_HS_B3LYP_STAR-
dc.date.updated2016-04-05T07:46:20Z-
cml.program.nameTURBOMOLEen
cml.program.version6.6en
cml.methodU-DFTen
cml.basissetdef2-TZVPen
cml.multiplicity2en
cml.charge1.000000en
cml.energy.value-2485.798795500en
cml.energy.unitsEhen
cml.formula.genericC22H26FeN4O2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:From Mononuclear to Dinuclear: Magnetic Properties of Transition Metal Complexes - DOI: 10.19061/iochem-bd-2-3



Please use this identifier to cite or link to this item: https://iochem-bd.urv.es/browse/handle/100/204

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