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dc.contributor.authorG. Algarra, Andrés-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2020-03-22T17:52:49Z-
dc.date.available2020-03-22T17:52:49Z-
dc.date.created2020-03-22T18:52:46.668+01:00-
dc.date.issued2020-03-22T18:52:46.668+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/194317-
dc.descriptionCluster 1+-
dc.publisherUniversitat de Barcelona-
dc.publisherUniversidad de Cádiz-
dc.publisherUniversitat Jaume I-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-34-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectReaction mechanisms-
dc.subjectDFT benchmarking-
dc.subject3+2 cycloaddition-
dc.subjectCluster compounds-
dc.subjectAlkynes-
dc.title/BP86_BS1_optimized_structures gabN_bmodm_reacp8-
dc.typedataset-
dc.date.updated2020-03-22T17:52:49Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevD.01en
cml.methodRBP86en
cml.basisset6-31G(D,P) SDDALL GENen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge1en
cml.energy.value-2434.44018455en
cml.energy.unitsEhen
cml.formula.genericC12H36Cl3Mo3N6S4en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Mo3S4_benchmark_2020



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