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dc.contributor.authorRuiz, Andrea-
dc.date.accessioned2022-03-21T15:15:18Z-
dc.date.available2024-05-24T10:09:35Z-
dc.date.created2022-03-21T16:15:16.944+01:00-
dc.date.issued2022-03-21T16:15:16.944+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/39276-
dc.descriptionPTI-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlePTI-
dc.typedataset-
dc.date.updated2022-03-21T15:15:18Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexen
cml.methodDFTen
cml.shelltypeOpen shellen
cml.energy.value-1695.77597898en
cml.energy.unitseVen
cml.formula.genericC72H36N108en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Pt_location_on_PTI - DOI: 10.19061/iochem-bd-1-238



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