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dc.contributor.authorYin, Jun-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2022-05-31T10:00:47Z-
dc.date.available2022-05-31T10:00:47Z-
dc.date.created2022-05-31T12:00:45.434+02:00-
dc.date.issued2022-05-31T12:00:45.434+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/215977-
dc.descriptionsingle-point energy for Cu111-strain0 with COH-
dc.publisherKing Abdullah University of Science and Technology-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-136-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/Cu-CO2_111/Cu-CO2_111_strain0 3_COH-
dc.typedataset-
dc.date.updated2022-05-31T10:00:47Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complexen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-300.69701225en
cml.energy.unitseVen
cml.formula.genericCHCu80Oen
cml.calculationtypeSingle pointen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Cu-CO2 - DOI: 10.19061/iochem-bd-6-136



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/215977

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