ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
opt-b3lyp-pople.comDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorPulgar Rubio, Antonio-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-05-26T10:43:39Z-
dc.date.available2023-05-26T10:43:39Z-
dc.date.created2023-05-26T12:43:36.848+02:00-
dc.date.issued2023-05-26T12:43:36.848+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/295614-
dc.descriptionGaussian set of calculations with B3LYP of pyrazolynate CONF24 in gas-
dc.publisherBarcelona Supercomputing Center-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlepyrazolynate_CONF24_gas-
dc.typedataset-
dc.date.updated2023-05-26T10:43:39Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherEM64L-G16RevC.01en
cml.methodRB3LYPen
cml.methodTD-FCen
cml.basisset6-311+G(D,P) 6-311+G(3DF,2P)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-2463.1488756en
cml.energy.unitsEhen
cml.formula.genericC19H16Cl2N2O4Sen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs5en
cml.hasmolecularorbitalsfalseen
Appears in Collections:27_herbicides



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/295614

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