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DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complexen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-1570.46341812en
cml.energy.unitseVen
cml.formula.genericC128H76N16en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesN.[HH].[C]en
dc.contributor.authorOrtuño, Manuel-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2019-11-18T10:52:03Z-
dc.date.accessioned2021-05-07T14:27:34Z-
dc.date.available2021-05-07T14:23:42Z-
dc.date.available2021-05-07T14:27:34Z-
dc.date.created2019-11-18T11:52:02.133+01:00-
dc.date.issued2019-11-18T11:52:02.133+01:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/227527-
dc.descriptionIsomer 2b of the two-layers model (A) of COFbpy, k-points 1x1x3-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-142-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleCOFbpy-A-isomer-2b-
dc.typedataset-
dc.date.updated2019-11-18T10:52:03Z-
Appears in Collections:COF-bpy-Mn_for_eCO2RR

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