Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
NB10_opt_CH.inDownload
output.cmlDownload
Referenced by:

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

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.8b05015

Full metadata record
DC FieldValueLanguage
dc.contributor.authorSegado, Mireia-
dc.date.accessioned2018-05-11T07:06:16Z-
dc.date.available2018-07-16T16:50:40Z-
dc.date.created2018-05-11T09:06:15.008+02:00-
dc.date.issued2018-05-11T09:06:15.008+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/9401-
dc.descriptionNB10_opt_CH-
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_without_alkali NB10_opt_CH-
dc.typedataset-
dc.date.updated2018-05-11T07:06:16Z-
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-2753.71908515en
cml.energy.unitsEhen
cml.formula.genericH2Nb10O29en
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water - DOI: 10.19061/iochem-bd-1-88



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/9401

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License