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dc.contributor.authorOrtuño, Manuel-
dc.date.accessioned2018-03-26T10:28:45Z-
dc.date.available2018-05-29T08:04:50Z-
dc.date.created2018-03-26T12:28:44.252+02:00-
dc.date.issued2018-03-26T12:28:44.252+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/9152-
dc.descriptionPd-P P(5x5) (k-point mesh 2x2x1)-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-70-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleC-PMe3-
dc.typedataset-
dc.date.updated2018-03-26T10:28:45Z-
cml.program.namevaspen
cml.program.version5.3.5en
cml.program.other31Mar14 (build May 07 2014 16:01:45) complexen
cml.methodPBEen
cml.shelltypeClosed shellen
cml.energy.value-571.02690655en
cml.energy.unitseVen
cml.formula.genericC3H9PPd100en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
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Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/9152

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