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AlMo12_TZ_Q.inDownload
FF_ModSemPT_QM2_LJUFF.zipDownload
output.cmlDownload
FF_FrozenPT_QM2_LJUFF.zipDownload
FF_FrozenPT_QM2_LJLP.zipDownload
FF_ModSemPT_QM2_LJLP.zipDownload
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dc.contributor.authorSegado, Mireia
dc.date.accessioned2026-01-13T12:19:06Z-
dc.date.available2026-01-13T13:18:11.939564+01:00
dc.date.available2026-01-13T12:19:06Z-
dc.date.created2026-01-13T13:18:11.939564+01:00
dc.date.issued2026-01-13T13:18:11.939564+01:00
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/110090-
dc.description.abstractQmodel2_CHELP_def2TZVP
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/Mo/X=Al/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP
dc.typedataset
cml.program.nameGaussian
cml.program.version09
cml.program.otherEM64L-G09RevD.01
cml.methodRBP86
cml.basissetDEF2TZVP
cml.multiplicity1
cml.spintypeRestricted
cml.shelltypeClosed
cml.charge-5
cml.energy.value-4076.3027274
cml.energy.unitsEh
cml.formula.genericAlMo12O40
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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