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dc.contributor.authorPla Terrada, Paula-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2022-12-01T10:57:30Z-
dc.date.available2022-12-01T10:57:30Z-
dc.date.created2022-12-01T11:57:28.139+01:00-
dc.date.issued2022-12-01T11:57:28.139+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/251830-
dc.descriptionORCA wb97x-d3 def2-TZVPP single point calculation of benomyl CONF31 in water-
dc.publisherBarcelona Supercomputing Center-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlebenomyl_CONF31_water-
dc.typedataset-
dc.date.updated2022-12-01T10:57:30Z-
cml.program.nameOrcaen
cml.program.version4.2.1en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-989.19815313en
cml.energy.unitsEhen
cml.formula.genericC14H18N4O3en
cml.calculationtypeSingle pointen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:B1_benzimidazoles



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