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dc.contributor.authorRoser, Morales-
dc.coverage.spatialCatalonia Spain ES-
dc.date.accessioned2016-12-05T17:05:09Z-
dc.date.available2018-04-23T12:02:12Z-
dc.date.created2016-12-05T18:05:07.423+01:00-
dc.date.issued2016-12-05T18:05:07.423+01:00-
dc.identifier.urihttps://iochem-bd.urv.es/browse/handle/100/269-
dc.descriptionoptimisation-
dc.publisherUniversitat Rovira i Virgili-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-2-11-
dc.rightsCC BY 4.0 (c) Universitat Rovira i Virgili, 2016-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectFullerenes-
dc.subjectthorium-
dc.titleth@c82_ipr6-
dc.typedataset-
dc.date.updated2016-12-05T17:05:09Z-
cml.program.nameADFen
cml.program.version2013en
cml.program.other01en
cml.methodDFTen
cml.basissetTZPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.spintypeUNrestricteden
cml.charge0en
cml.energy.value-26.49173517en
cml.energy.unitsEhen
cml.formula.genericC82Then
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs4en
cml.hasmolecularorbitalsfalseen
Appears in Collections:th@c82 - DOI: 10.19061/iochem-bd-2-11



Please use this identifier to cite or link to this item: https://iochem-bd.urv.es/browse/handle/100/269

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