ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
inpDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorPulgar Rubio, Antonio-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2022-10-10T08:17:59Z-
dc.date.available2022-11-22T10:17:30Z-
dc.date.created2022-10-10T10:17:58.123+02:00-
dc.date.issued2022-10-10T10:17:58.123+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/245327-
dc.descriptionORCA wb97x-d3 def2-TZVPP single point calculation of chlorotoluron CONF1 in water-
dc.publisherBarcelona Supercomputing Center-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlechlorotoluron_CONF1_water-
dc.typedataset-
dc.date.updated2022-10-10T08:17:59Z-
cml.program.nameOrcaen
cml.program.version4.2.1en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-1033.92281102en
cml.energy.unitsEhen
cml.formula.genericC10H13ClN2Oen
cml.calculationtypeSingle pointen
cml.hassolventtrueen
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/100/245327

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License