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FF_FrozenPT_QM1_LJLP.zipDownload
output.cmlDownload
FF_ModSemPT_QM1_LJLP.zipDownload
V10_TZ_Q.inDownload
FF_FrozenPT_QM1_LJUFF.zipDownload
FF_ModSemPT_QM1_LJUFF.zipDownload
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DC FieldValueLanguage
dc.contributor.authorSegado, Mireia
dc.date.accessioned2026-01-13T12:18:56Z-
dc.date.available2026-01-13T13:18:12.310407+01:00
dc.date.available2026-01-13T12:18:56Z-
dc.date.created2026-01-13T13:18:12.310407+01:00
dc.date.issued2026-01-13T13:18:12.310407+01:00
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/110080-
dc.description.abstractQmodel1_CHELP_LANL2DZ
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/Decametalates/V/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ
dc.typedataset
cml.program.nameGaussian
cml.program.version09
cml.program.otherEM64L-G09RevD.01
cml.methodRBP86
cml.basisset6-31G* LANL2DZ GENECP
cml.multiplicity1
cml.spintypeRestricted
cml.shelltypeClosed
cml.charge-6
cml.energy.value-2823.1897615
cml.energy.unitsEh
cml.formula.genericO28V10
cml.calculationtypeSingle point Structure
cml.hassolventtrue
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:POMsDB - DOI: 10.19061/iochem-bd-1-224

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