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dc.contributor.authorCraig, Michael-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2021-02-19T17:16:47Z-
dc.date.available2021-03-03T14:15:09Z-
dc.date.created2021-02-19T18:16:44.313+01:00-
dc.date.issued2021-02-19T18:16:44.313+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/195475-
dc.descriptionhigh-throughput vasp, beef-vdw calculation submission-
dc.publisherIrish Centre for High-End Computing-
dc.publisherCRANN-
dc.publisherBarcelona Supercomputing Center-
dc.publisherTrinity College Dublin-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/beef_molsimps/Ru_3a1_19/OOH/LS INCAR-
dc.typedataset-
dc.date.updated2021-02-19T17:16:46Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyen
cml.methodDFTen
cml.shelltypeOpen shellen
cml.energy.value-408.51273530en
cml.energy.unitseVen
cml.formula.genericC27H20N6O4Ruen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis - DOI: 10.19061/iochem-bd-6-81



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/195475

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