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FF_FrozenPT_QM1_LJLP.zipDownload
FF_FrozenPT_QM1_LJUFF.zipDownload
FF_ModSemPT_QM1_LJLP.zipDownload
FF_ModSemPT_QM1_LJUFF.zipDownload
SiMo12_TZ_Q.inDownload
output.cmlDownload
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DC FieldValueLanguage
dc.contributor.authorSegado, Mireia-
dc.date.accessioned2023-03-20T11:12:58Z-
dc.date.available2024-11-15T10:51:19Z-
dc.date.created2023-03-20T12:12:56.841+01:00-
dc.date.issued2023-03-20T12:12:56.841+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/59751-
dc.descriptionQmodel1_CHELP_LANL2DZ-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectPolyoxometalates-
dc.subjectForce Fields-
dc.title/Keggin/Mo/X=Si/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ-
dc.typedataset-
dc.date.updated2023-03-20T11:12:58Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRBP86en
cml.basissetLANL2DZen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge-4en
cml.energy.value-3827.4956531en
cml.energy.unitsEhen
cml.formula.genericMo12O40Sien
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:POMsDB - DOI: 10.19061/iochem-bd-1-224



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