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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-2798.46715164en
cml.energy.unitsEhen
cml.formula.genericH2Li6Nb10O29en
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesO[Nb]1234O[Nb]567(O)O[Nb]89%10%11%12[O-3]%13[Nb]%14%15%16%17%18O[Nb]%19%20%21(O)O[Nb]%22%23%24%25%26O[LiH-2]O[Nb]%13%27%28([O-3]5[LiH-6]6%275%13[O-3]7[Nb]567(O)([O-3]1[LiH-4]%146[O-3]%157)[O-3]%13%28)([O-3]%16%22)[O-4]%238[LiH-6]%24915[O-3]%25[Nb]167(O)([O-3]%19[LiH-6]%20618[O-3]%21[Nb]1(O[LiH-2][O-3]2)([O-3]3%17)([O-3]4%10)([O-3]87)[O-4]%18%26%11)[O-3]5%12en
dc.contributor.authorSegado, Mireia-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2018-05-11T07:05:20Z-
dc.date.accessioned2019-05-04T08:41:15Z-
dc.date.available2018-07-16T16:50:36Z-
dc.date.available2019-05-04T08:41:15Z-
dc.date.created2018-05-11T09:05:18.911+02:00-
dc.date.issued2018-05-11T09:05:18.911+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/130-
dc.descriptionNB10_Li_C2_BHCLOSE_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_lithium NB10_Li_C2_BHCLOSE_freq-
dc.typedataset-
dc.date.updated2018-05-11T07:05:20Z-
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/10/130

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