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Manuscript title: Benchmarking Hierarchical Double-Ended Transition-State Search Methods for Metal-Catalyzed Reactions

DOI: 10.1021/acs.jctc.6c00992

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DC FieldValueLanguage
dc.contributor.authorMaiti, Shoubhik
dc.date.accessioned2025-08-07T10:39:51Z-
dc.date.available2026-09-28T10:29:10Z-
dc.date.created2025-08-07T12:30:24.629795+02:00
dc.date.issued2025-08-07T12:30:24.629795+02:00
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/472850-
dc.description.abstractOptimisation (unconstrained) of para C-H activation product at B97-D3/def2-SV(P)-CPCM(THF)
dc.publisherPharmaceutical Sciences R&D - AstraZeneca
dc.relationOriginal title: Benchmarking Hierarchical Double-Ended Transition-State Search Methods for Metal-Catalyzed Reactions DOI: 10.1021/acs.jctc.6c00992*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-566-
dc.relation.urihttp://dx.doi.org/10.1021/acs.jctc.6c00992*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2025
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectTransition states
dc.subjectTransition metals
dc.subjectReaction mechanisms
dc.subjectdouble-ended method
dc.subjectDensity functional calculations
dc.title/case_studies/ir_borylation/para_CH PROD_para-CH_opt
dc.typedataset
cml.program.nameOrca
cml.program.version5.0.4
cml.program.otherRELEASE
cml.methodDFT
cml.basissetdef2-SV(P)
cml.basissetdef2/J
cml.basissetCPCM(THF)
cml.multiplicity1
cml.spintypeRestricted
cml.charge0
cml.energy.value-2755.67382351
cml.energy.unitsEh
cml.formula.genericC40H57B3ClIrN2O6
cml.calculationtypeGeometry optimization Minimum
cml.hassolventtrue
cml.hasvibrationalfrequenciestrue
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:metal_ts_study - DOI: 10.19061/iochem-bd-6-566

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