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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.charge0en
cml.energy.value-2874.33514109en
cml.energy.unitsEhen
cml.formula.genericH2Cs6Nb10O29en
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smiles[O-3][Nb]123(O)[O-3]4[CsH-4]15[O-3]1[Nb]46(O)[O-3]4[CsH-3]7[O-3]6[Nb]689%10(O)[O-3]%11[Nb]%12%13%14(O)[O-3]%15[CsH-3]%16[O-3]%17[Nb]%15%18(O)[O-3]%15[CsH-3]%19[O-3]%18[Nb]%11%18%20(O[CsH-3]6[O-3]28)[O-4]%192[Nb]%1568(O)[O-3]%11[CsH-3]%15[O-3]([Nb]%17%11(O)[O-3]%16%12)[Nb]4%11([O-4]%156[Nb]12(O)([O-3]53)[O-4]%18%119)([O-4]%138%20)[O-4]7%14%10en
dc.contributor.authorSegado, Mireia-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2018-05-11T07:05:58Z-
dc.date.accessioned2019-05-04T08:41:58Z-
dc.date.available2018-07-16T16:50:40Z-
dc.date.available2019-05-04T08:41:58Z-
dc.date.created2018-05-11T09:05:56.927+02:00-
dc.date.issued2018-05-11T09:05:56.927+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/153-
dc.descriptionNB10_Cs_C1_EH_freq-
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/metastable1h2o_with_cesium NB10_Cs_C1_EH_freq-
dc.typedataset-
dc.date.updated2018-05-11T07:05:58Z-
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/10/153

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