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FF_FrozenPT_QM3_LJUFF.zipDownload
FF_FrozenPT_QM3_LJLP.zipDownload
AlNb12_TZ_Q.inDownload
output.cmlDownload
FF_ModSemPT_QM3_LJLP.zipDownload
FF_ModSemPT_QM3_LJUFF.zipDownload
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dc.contributor.authorSegado, Mireia
dc.date.accessioned2026-01-13T12:19:15Z-
dc.date.available2026-01-13T13:18:10.196656+01:00
dc.date.available2026-01-13T12:19:15Z-
dc.date.created2026-01-13T13:18:10.196656+01:00
dc.date.issued2026-01-13T13:18:10.196656+01:00
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/110100-
dc.description.abstractQmodel3_MDC_TZP
dc.publisherInstitute of Chemical Research of Catalonia
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.title/Keggin/Nb/X=Al/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
dc.typedataset
cml.program.nameADF
cml.program.version2019
cml.methodBP86
cml.basissetTZP
cml.spintypeRestricted
cml.charge-17
cml.formula.genericAlNb12O40
cml.calculationtypeSingle point
cml.hassolventtrue
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:POMsDB - DOI: 10.19061/iochem-bd-1-224

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