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dc.contributor.authorPulgar Rubio, Antonio-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2022-09-27T12:44:10Z-
dc.date.available2022-11-18T09:23:12Z-
dc.date.created2022-09-27T14:44:08.343+02:00-
dc.date.issued2022-09-27T14:44:08.343+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/233489-
dc.descriptionORCA wb97x-d3 def2-TZVPP single point calculation of azoxystrobin_E CONF96 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.titleazoxystrobin_E_CONF96_gas-
dc.typedataset-
dc.date.updated2022-09-27T12:44:10Z-
cml.program.nameOrcaen
cml.program.version5.0.2en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-1389.02598325en
cml.energy.unitsEhen
cml.formula.genericC22H17N3O5en
cml.calculationtypeSingle pointen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
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