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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRPBE1PBEen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge-6en
cml.energy.value-2830.06806704en
cml.energy.unitsEhen
cml.formula.genericH4Nb10O30en
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
cml.formula.smiles[O-3][Nb]12(O)O[Nb]34(O)O[Nb]56(O)(O1)[O-3]1[Nb]789(O)O[Nb]%10%11(O)O[Nb]%12(O)(O7)O[Nb]7%13(O)(O%10)[O-3]%10[Nb]1%14(O)(O%11)[O-4]87[Nb]1(O%12)(O3)([O-3]95)[O-3]%13[Nb]%10(O)(O)(O2)(O4)[O-4]6%141en
dc.contributor.authorSegado, Mireia-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2018-05-11T07:06:09Z-
dc.date.accessioned2019-05-04T08:42:10Z-
dc.date.available2018-07-16T16:50:40Z-
dc.date.available2019-05-04T08:42:10Z-
dc.date.created2018-05-11T09:06:08.275+02:00-
dc.date.issued2018-05-11T09:06:08.275+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/160-
dc.descriptionNB10_opt_EHFH-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water DOI: 10.1021/jacs.8b05015 Journal: J. Am. Chem. Soc.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-88-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/mechanism_without_alkali NB10_opt_EHFH-
dc.typedataset-
dc.date.updated2018-05-11T07:06:09Z-
Appears in Collections:Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water

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Manuscript title: Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.8b05015



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/160

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