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dc.contributor.authorPulgar Rubio, Antonio-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-01-18T09:01:31Z-
dc.date.available2023-01-18T09:01:31Z-
dc.date.created2023-01-18T10:01:27.862+01:00-
dc.date.issued2023-01-18T10:01:27.862+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/262197-
dc.descriptionORCA wb97x-d3 def2-TZVPP single point calculation of cafenstrole CONF78 in water-
dc.publisherBarcelona Supercomputing Center-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlecafenstrole_CONF78_water-
dc.typedataset-
dc.date.updated2023-01-18T09:01:30Z-
cml.program.nameOrcaen
cml.program.version5.0.2en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-1465.94281993en
cml.energy.unitsEhen
cml.formula.genericC16H22N4O3Sen
cml.calculationtypeSingle pointen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:15_herbicides - DOI: 10.19061/iochem-bd-6-199



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/262197

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