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dc.contributor.authorPulgar Rubio, Antonio-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2022-09-09T16:03:57Z-
dc.date.available2022-11-16T17:36:42Z-
dc.date.created2022-09-09T18:03:55.433+02:00-
dc.date.issued2022-09-09T18:03:55.433+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/224052-
dc.descriptionORCA wb97x-d3 def2-TZVPP single point calculation of prosulfuron CONF422 in octanol-
dc.publisherBarcelona Supercomputing Center-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-170-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleprosulfuron_CONF422_octanol-
dc.typedataset-
dc.date.updated2022-09-09T16:03:57Z-
cml.program.nameOrcaen
cml.program.version4.2.1en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-1853.88384200en
cml.energy.unitsEhen
cml.formula.genericC15H16F3N5O4Sen
cml.calculationtypeSingle pointen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Sulfonylureas - DOI: 10.19061/iochem-bd-6-170



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/224052

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