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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.accessioned2025-08-07T10:39:34Z-
dc.date.available2026-09-28T10:29:09Z-
dc.date.created2025-08-07T12:30:34.838457+02:00
dc.date.issued2025-08-07T12:30:34.838457+02:00
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/472828-
dc.description.abstractSingle point at PBE0-D4/def2-TZVP-SDD(Ru)-SMD(DCE) and frequencies at PBE0-D3BJ/def2-SVP-SDD(Ru) for reactant
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/ru_c_h_activation/minima Ru-CH_reactant_SP_freq
dc.typedataset
cml.program.nameOrca
cml.program.version5.0.4
cml.program.otherRELEASE
cml.methodDFT
cml.basissetdef2-TZVP
cml.basissetdef2/J
cml.basissetcpcm
cml.multiplicity1
cml.spintypeRestricted
cml.charge2
cml.energy.value-1206.55986057
cml.energy.unitsEh
cml.formula.genericC22H24N2O2Ru
cml.calculationtypeSingle point
cml.calculationtypeSingle point Minimum
cml.hassolventtrue
cml.hassolventfalse
cml.hasvibrationalfrequenciesfalse
cml.hasvibrationalfrequenciestrue
cml.numberofjobs2
cml.hasmolecularorbitalsfalse
Appears in Collections:metal_ts_study - DOI: 10.19061/iochem-bd-6-566

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