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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodUB3LYPen
cml.basissetDEF2TZVPen
cml.multiplicity6en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge1en
cml.energy.value-2309.06340786en
cml.energy.unitsEhen
cml.formula.genericC20H15FeN5en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC1CC2CCC3CC4CCC5CC6CCC7CC(C)N1[Fe]([N-4])(N23)(N76)N45en
cml.formula.smilesCC1CC2CCC3CC4CCC5CC6CCC7CC(C)N1[Fe]([N-4])(N23)(N76)N45en
dc.contributor.authorMariusz, Radon-
dc.contributor.otherJagiellonian Universityen
dc.date.accessioned2021-04-30T15:29:32Z-
dc.date.accessioned2021-04-30T15:37:43Z-
dc.date.available2021-04-30T15:29:32Z-
dc.date.available2021-04-30T15:37:43Z-
dc.date.created2021-04-30T17:29:31.741+02:00-
dc.date.issued2021-04-30T17:29:31.741+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/227236-
dc.descriptionHS [(P)Fe(NH3)](+), B3LYP-D3/def2-TZVP optimized with Cs symmetry, vacuum-
dc.publisherJagiellonian University-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-7-6-
dc.rightsCC BY 4.0 (c) Jagiellonian University, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectPorphyrinoids-
dc.subjectReaction mechanisms-
dc.subjectMetalloenzymes-
dc.subjectTautomerism-
dc.subjectSpin crossover-
dc.title/models_type0/species_A_and_B sextet_tzvp-
dc.typedataset-
dc.date.updated2021-04-30T15:29:32Z-
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