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dc.contributor.authorBesalú-Sala, Pau-
dc.coverage.spatialES Girona-
dc.date.accessioned2021-12-15T09:30:33Z-
dc.date.available2021-12-15T09:30:33Z-
dc.date.created2021-12-15T10:30:32.227+01:00-
dc.date.issued2021-12-15T10:30:32.227+01:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/3559-
dc.descriptionIq_pytacn-
dc.publisherCatalan Institution for Research and Advanced Studies (ICREA), Passeig Lluïs Companys, 23, 08010, Barcelona, Spain.-
dc.publisherInstitute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Avinguda Països Catalans 16, 43007 Tarragona, Spain.-
dc.publisherInstitut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, Girona E-17003, Catalonia, Spain.-
dc.publisherDepartment of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-36-
dc.rightsCC BY 4.0 (c) UdG, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectWater chemistry-
dc.subjectHeterogeneous catalysis-
dc.subjectKinetics-
dc.subjectIron-
dc.titleIq_pytacn-
dc.typedataset-
dc.date.updated2021-12-15T09:30:33Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodUB3LYPen
cml.basisset6-31G(D)en
cml.multiplicity4en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge2en
cml.energy.value-2257.7648946en
cml.energy.unitsEhen
cml.formula.genericC14H27HeN4O3en
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:OKIE - DOI: 10.19061/iochem-bd-4-36



Please use this identifier to cite or link to this item: https://iochem.udg.edu/browse/handle/100/3559

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