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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-5en
cml.energy.value-2684.86205068en
cml.energy.unitsEhen
cml.formula.genericLiNb10O28en
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesO[Nb]123O[Nb]45(O)O[Nb]67(O1)[O-3]1[Nb]89%10(O)O[Nb]%11%12(O)O[Nb]%13(O)(O8)O[Nb]8%14%15(O[LiH-2]O[Nb]%16%17(O2)(O4)[O-3]8[Nb]12(O3)(O%11)[O-4]6%16[Nb](O5)(O%13)([O-3]79)([O-3]%17%14)[O-4]%10%152)O%12en
dc.contributor.authorSegado, Mireia-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2018-05-11T07:05:47Z-
dc.date.accessioned2019-05-04T08:41:46Z-
dc.date.available2018-07-16T16:50:38Z-
dc.date.available2019-05-04T08:41:46Z-
dc.date.created2018-05-11T09:05:45.914+02:00-
dc.date.issued2018-05-11T09:05:45.914+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/146-
dc.descriptionNB10_Li_opt_freq_pos2_ra-
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/positionsp1p2p3 NB10_Li_opt_freq_pos2_ra-
dc.typedataset-
dc.date.updated2018-05-11T07:05:47Z-
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/10/146

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