Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
a_BD.gjfDownload
output.cmlDownload
Referenced by:

Manuscript title: Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes

Journal: Int. J. Quantum Chem

DOI: 10.1002/qua.26456

Full metadata record
DC FieldValueLanguage
dc.contributor.authorChamkin, Aleksandr-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2020-06-08T06:34:28Z-
dc.date.available2020-06-08T06:34:28Z-
dc.date.created2020-06-08T08:34:26.243+02:00-
dc.date.issued2020-06-08T08:34:26.243+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/194651-
dc.descriptionB3LYP-optimized ferrocene-
dc.publisherA.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences-
dc.relationOriginal title: Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes DOI: 10.1002/qua.26456 Journal: Int. J. Quantum Chem*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-39-
dc.relation.urihttp://dx.doi.org/10.1002/qua.26456*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectferrocene-
dc.titlea_B3LYP-
dc.typedataset-
dc.date.updated2020-06-08T06:34:28Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevE.01en
cml.methodRB3LYPen
cml.basissetDEF2TZVPP DEF2TZVPP/FITen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1651.01859189en
cml.energy.unitsEhen
cml.formula.genericC10H10Feen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Substituted Ferrocenes



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/194651

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