1. Institute of Chemical Research of Catalonia
  2. Solé Research Group
  3. Re-bpy_eCO2RR_impurities

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dc.contributor.authorSolé Daura, Albert
dc.date.accessioned2025-10-23T10:03:24Z-
dc.date.available2025-10-23T12:02:59.518096+02:00
dc.date.available2025-10-23T10:03:24Z-
dc.date.created2025-10-23T12:02:59.518096+02:00
dc.date.issued2025-10-23T12:02:59.518096+02:00
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/108053-
dc.description.abstractre-bpy-3co-SOO-2e_M1
dc.publisherInstitute of Chemical Research of Catalonia
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-404-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titlere-bpy-3co-SOO-2e_M1
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherAM64L-G16RevA.03
cml.methodRB3LYP
cml.basissetLANL2DZ CC-PVDZ GEN
cml.multiplicity1
cml.spintypeRestricted
cml.shelltypeClosed
cml.charge-1
cml.energy.value-1463.54922912
cml.energy.unitsEh
cml.formula.genericC13H8N2O5ReS
cml.calculationtypeGeometry optimization Minimum
cml.hassolventtrue
cml.hasvibrationalfrequenciestrue
cml.numberofjobs2
cml.hasmolecularorbitalsfalse
Appears in Collections:Re-bpy_eCO2RR_impurities - DOI: 10.19061/iochem-bd-1-404

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