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dc.contributor.authorCraig, Michael-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2020-05-05T15:01:39Z-
dc.date.available2020-05-05T15:01:39Z-
dc.date.created2020-05-05T17:01:36.83+02:00-
dc.date.issued2020-05-05T17:01:36.83+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/194591-
dc.descriptionactive/inactvie catalysts submission-
dc.publisherSchool of Chemistry, CRANN and AMBER Research Centres, Trinity College Dublin-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-38-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/TS/1Fe 1Fe_ts_other_site-
dc.typedataset-
dc.date.updated2020-05-05T15:01:39Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevA.02en
cml.methodUTPSShen
cml.basissetLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GENen
cml.multiplicity4en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge2en
cml.energy.value-1041.15412515en
cml.energy.unitsEhen
cml.formula.genericC14H25FeN4O2en
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:active_inactive_molecularOER



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