Full metadata record
DC FieldValueLanguage
cml.program.nameADFen
cml.program.version2013en
cml.program.other01en
cml.methodBP86en
cml.basissetTZPen
cml.multiplicity19en
cml.spintypeRestricteden
cml.spintypeUNrestricteden
cml.charge8en
cml.energy.value-21.33337025en
cml.energy.unitsEhen
cml.formula.genericH54Al6Cr6O43Zn2en
cml.calculationtypeGeometry optimizationen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs6en
cml.hasmolecularorbitalsfalseen
cml.formula.smiles[O-3][Al]1234[O-3][Al]567([O-3])[O-3][Al]89([O-3])([O-3]1)[O-3][Cr]1%10([O-3])([O-3]8)[O-3][Cr]8%11%12([O-3])[O-3][Al]%13%14([O-3])([O-3][Al]%15([O-3])([O-3]2)([O-3]3)[O-3][Cr]23([O-3])([O-3]%13)[O-3][Al]%13%16([O-3])([O-3]5)[O-3][Cr]5%17([O-3])([O-3]6)[O-3][Cr]6([O-3])([O-3]%13)([O-3]2)[O-3][Cr]([O-3])([O-3]5)([O-3]1)([O-3]8)[O-4]%10%11[Zn]([O-4]479)([O-4]%15%143)[O-4]%16%176)[O-3]%12.[O-3][Zn]([O-3])[O-3]en
cml.formula.smiles[O-3][Al]1234[O-3][Al]567([O-3])[O-3][Al]89([O-3])([O-3]1)[O-3][Cr]1%10([O-3])([O-3]8)[O-3][Cr]8%11%12([O-3])[O-3][Al]%13%14([O-3])([O-3][Al]%15([O-3])([O-3]2)([O-3]3)[O-3][Cr]23([O-3])([O-3]%13)[O-3][Al]%13%16([O-3])([O-3]5)[O-3][Cr]5%17([O-3])([O-3]6)[O-3][Cr]6([O-3])([O-3]%13)([O-3]2)[O-3][Cr]([O-3])([O-3]5)([O-3]1)([O-3]8)[O-4]%10%11[Zn]([O-4]479)([O-4]%15%143)[O-4]%16%176)[O-3]%12.[O-3][Zn]([O-3])[O-3]en
dc.contributor.authorBandeira, Nuno-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2016-12-12T10:06:29Z-
dc.date.accessioned2019-05-04T08:43:02Z-
dc.date.available2016-12-12T10:06:29Z-
dc.date.available2019-05-04T08:43:02Z-
dc.date.created2016-12-12T11:06:28.199+01:00-
dc.date.issued2016-12-12T11:06:28.199+01:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/187-
dc.descriptionCr2/2/2-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Crystallizing Elusive Chromium Polycations. DOI: 10.1016/j.chempr.2016.11.006 Journal: Chem*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-23-
dc.relation.urihttp://dx.doi.org/10.1016/j.chempr.2016.11.006-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2016-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/Al6Cr6_models/Cr2_2_2 Cr2_2_2-
dc.typedataset-
dc.date.updated2016-12-12T10:06:29Z-
Appears in Collections:Al(x)Cr(y)_Keggin_oxos

Actions:

View dataDownload geometry
Files in This Item:
File Description Size 
Cr222.run6.37 kBDownload
output.cml8.8 MBDownload
Referenced by:

Manuscript title: Crystallizing Elusive Chromium Polycations.

Journal: Chem

DOI: 10.1016/j.chempr.2016.11.006



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/187

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