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dc.contributor.authorPulgar Rubio, Antonio-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2022-10-10T08:17:20Z-
dc.date.available2022-11-22T10:17:32Z-
dc.date.created2022-10-10T10:17:19.117+02:00-
dc.date.issued2022-10-10T10:17:19.117+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/245314-
dc.descriptionORCA wb97x-d3 def2-TZVPP single point calculation of desmedipham CONF2 in gas-
dc.publisherBarcelona Supercomputing Center-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titledesmedipham_CONF2_gas-
dc.typedataset-
dc.date.updated2022-10-10T08:17:20Z-
cml.program.nameOrcaen
cml.program.version4.2.1en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-1029.88943072en
cml.energy.unitsEhen
cml.formula.genericC16H16N2O4en
cml.calculationtypeSingle pointen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:5_herbicides - DOI: 10.19061/iochem-bd-6-178



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/245314

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