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dc.contributor.authorPla Terrada, Paula-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2021-12-21T16:46:03Z-
dc.date.available2022-09-22T07:02:14Z-
dc.date.created2021-12-21T17:46:01.064+01:00-
dc.date.issued2021-12-21T17:46:01.064+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/205692-
dc.descriptionORCA wb97x-d3 def2-TZVPP single point calculation of triadimenol_RS CONF3 in octanol-
dc.publisherBarcelona Supercomputing Center-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-121-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titletriadimenol_RS_CONF3_octanol-
dc.typedataset-
dc.date.updated2021-12-21T16:46:03Z-
cml.program.nameOrcaen
cml.program.version4.2.1en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-1319.32831537en
cml.energy.unitsEhen
cml.formula.genericC14H18ClN3O2en
cml.calculationtypeSingle pointen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:G1_triazoles - DOI: 10.19061/iochem-bd-6-121



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/205692

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