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dc.contributor.authorSolé-Daura, Albert-
dc.coverage.spatialES Tarragona-
dc.date.accessioned2023-10-11T11:52:52Z-
dc.date.available2023-10-11T11:52:52Z-
dc.date.created2023-10-11T13:52:50.699+02:00-
dc.date.issued2023-10-11T13:52:50.699+02:00-
dc.identifier.urihttps://iochem-bd.urv.es/browse/handle/100/1208-
dc.descriptionZr6-I-intra-pH3-
dc.publisherUniversitat Rovira i Virgili-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-2-63-
dc.rightsCC BY 4.0 (c) Universitat Rovira i Virgili, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectZr-
dc.subjectphosphoester-
dc.subjectZr-oxo clusters-
dc.subjectHydrolysis-
dc.titleZr6-I-intra-
dc.typedataset-
dc.date.updated2023-10-11T11:52:52Z-
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-4483.47994165en
cml.energy.unitsEhen
cml.formula.genericC26H52NO37PZr6en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Zr6-POhydrolysis - DOI: 10.19061/iochem-bd-2-63



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