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Manuscript title: Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes

Journal: Theor. Chem. Acc.

DOI: 10.1007/s00214-017-2097-8

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DC FieldValueLanguage
dc.contributor.authorKuniyil, Rositha-
dc.date.accessioned2017-04-26T09:53:23Z-
dc.date.available2017-04-26T09:53:23Z-
dc.date.created2017-04-26T11:53:22.478+02:00-
dc.date.issued2017-04-26T11:53:22.478+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/2310-
dc.descriptionintermediate-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes DOI: 10.1007/s00214-017-2097-8 Journal: Theor. Chem. Acc.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-36-
dc.relation.urihttp://dx.doi.org/10.1007/s00214-017-2097-8-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title9-
dc.typedataset-
dc.date.updated2017-04-26T09:53:23Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB97Den
cml.basisset6-31+g(d)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-535.011457646en
cml.energy.unitsEhen
cml.formula.genericC8H8O3en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes



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