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dc.contributor.authorPuiggalĂ­ I Jou, Jordi-
dc.coverage.spatialES Tarragona-
dc.date.accessioned2023-11-03T16:15:41Z-
dc.date.available2023-12-07T11:52:52Z-
dc.date.created2023-11-03T17:15:39.578+01:00-
dc.date.issued2023-11-03T17:15:39.578+01:00-
dc.identifier.urihttps://iochem-bd.urv.es/browse/handle/100/1241-
dc.descriptionZwitterionic intermediate from the formed amide bond between a bi-coordinated phenylacetic acid an an external amine in a model Zr-cluster having methacrylate ligands-
dc.publisherUniversitat Rovira i Virgili-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-2-64-
dc.rightsCC BY 4.0 (c) Universitat Rovira i Virgili, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title12-C_-
dc.typedataset-
dc.date.updated2023-11-03T16:15:41Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRB3LYPen
cml.basissetLANL2DZ 6-31G(D,P) GENen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-4453.68378218en
cml.energy.unitsEhen
cml.formula.genericC44H55NO32Zr6en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Zr-Cluster_Amide_bond_formation_study - DOI: 10.19061/iochem-bd-2-64



Please use this identifier to cite or link to this item: https://iochem-bd.urv.es/browse/handle/100/1241

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