ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
B6B7Download
output.cmlDownload
Referenced by:

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

Full metadata record
DC FieldValueLanguage
dc.contributor.authorArtigas, Albert-
dc.coverage.spatialES Girona Girona-
dc.date.accessioned2019-10-03T12:19:13Z-
dc.date.available2019-10-03T12:19:13Z-
dc.date.created2019-10-03T14:19:12.51+02:00-
dc.date.issued2019-10-03T14:19:12.51+02:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/1041-
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/SPE B6B7-
dc.typedataset-
dc.date.updated2019-10-03T12:19:13Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherAM64L-G09RevD.01en
cml.methodRM06Len
cml.basissetcc-pVTZen
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.energy.value-1839.20243en
cml.energy.unitsEhen
cml.formula.genericC24H21ClP1Rhen
cml.calculationtypeSingle point Structureen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:C60_ACET



Please use this identifier to cite or link to this item: https://iochem.udg.edu/browse/handle/100/1041

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License