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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-2874.34314768en
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[Nb]4789[O-3]%10[CsH-3]%11[O-3]%12[Nb]%10%13(O)[O-3]%10[CsH-3]%14[O-3]%15[Nb]%10%16(O)O[Nb]%12%10%17%18O[CsH-2]O[Nb]1%12([O-3]%10[Nb]1%10%19(O[CsH-4]%20%21[O-3]2[Nb]%202%22(O[CsH-2]O[Nb]%15([O-3]%14%13)([O-3]42)([O-4]%1717)[O-4]%21%10%22)(O6)[O-4]%12%198)O%16)([O-3]53)[O-4]%11%189en
dc.contributor.authorSegado, Mireia-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2018-05-11T07:05:59Z-
dc.date.accessioned2019-05-04T08:42:00Z-
dc.date.available2018-07-16T16:50:40Z-
dc.date.available2019-05-04T08:42:00Z-
dc.date.created2018-05-11T09:05:58.43+02:00-
dc.date.issued2018-05-11T09:05:58.43+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/154-
dc.descriptionNB10_Cs_C2_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_C2_EH_freq-
dc.typedataset-
dc.date.updated2018-05-11T07:05:59Z-
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/10/154

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