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dc.contributor.authorOrtuño Maqueda, Manuel Angel-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2022-02-21T15:50:24Z-
dc.date.available2022-11-25T09:31:10Z-
dc.date.created2022-02-21T16:50:21.951+01:00-
dc.date.issued2022-02-21T16:50:21.951+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/215365-
dc.descriptionTS Si-H bond breaking, substrate a-
dc.publisherBarcelona Supercomputing Center-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-125-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/silane_reactivity TSa-
dc.typedataset-
dc.date.updated2022-02-21T15:50:24Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevC.01en
cml.methodUB3LYPen
cml.basissetSDD 6-31+G(D,P) 6-31G(D,P) GENen
cml.multiplicity4en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge1en
cml.energy.value-1642.20206882en
cml.energy.unitsEhen
cml.formula.genericC23H26CoN3O2Sien
cml.calculationtypeSingle point Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Co_terp_silanes - DOI: 10.19061/iochem-bd-6-125



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/215365

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