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.authorPla Terrada, Paula-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2021-12-21T16:02:08Z-
dc.date.available2022-09-22T07:02:02Z-
dc.date.created2021-12-21T17:02:06.006+01:00-
dc.date.issued2021-12-21T17:02:06.006+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/205343-
dc.descriptionGaussian set of calculations with B3LYP of bitertanol_RS CONF17 in gas-
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.titlebitertanol_RS_CONF17_gas-
dc.typedataset-
dc.date.updated2021-12-21T16:02:08Z-
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-1091.0856768en
cml.energy.unitsEhen
cml.formula.genericC20H23N3O2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs5en
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/100/205343

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