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Manuscript title: A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201702494

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DC FieldValueLanguage
dc.contributor.authorArtigas, Albert-
dc.coverage.spatialES Girona Girona-
dc.date.accessioned2019-10-03T12:16:26Z-
dc.date.available2019-10-03T12:16:26Z-
dc.date.created2019-10-03T14:16:24.582+02:00-
dc.date.issued2019-10-03T14:16:24.582+02:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/1019-
dc.publisherInstitut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, C/Maria AurèliaCapmany 69, 17003 Girona, Catalonia, Spain.-
dc.relationOriginal title: A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst DOI: 10.1002/chem.201702494 Journal: Chem. Eur. J.-
dc.relation.urihttp://dx.doi.org/10.1002/chem.201702494-
dc.rightsCC BY 4.0 (c) UdG, 2019-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectCyclotrimerization-
dc.subject[2+2+2] Cycloaddition-
dc.subjectDensity functional calculations-
dc.subjectFullerenes-
dc.title/ACET/OPTFREQ A5A6-
dc.typedataset-
dc.date.updated2019-10-03T12:16:26Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherAM64L-G09RevD.01en
cml.methodRB3LYPen
cml.basissetcc-pVDZen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-2875.53069796en
cml.energy.unitsEhen
cml.formula.genericC42H36ClP2Rhen
cml.calculationtypeGeometry optimization TSen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:C60_ACET



Please use this identifier to cite or link to this item: https://iochem.udg.edu:8443/browse/handle/100/1019

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