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nebtsh_ccnv_Pd_benzene_CH_irc_IRC_Full_trj.xyzDownload
nebtsh_ccnv_Pd_benzene_CH_irc.inpDownload
nebtsh_ccnv_Pd_benzene_CH_irc_IRC_B_trj.xyzDownload
nebtsh_ccnv_Pd_benzene_CH_irc_IRC_F_trj.xyzDownload
output.cmlDownload
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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.contributor.authorButtar, David
dc.contributor.authorDuarte, Fernanda
dc.date.accessioned2026-07-29T20:28:21Z-
dc.date.available2026-09-28T10:29:31Z-
dc.date.created2026-07-29T20:27:45.775831Z
dc.date.issued2026-07-29T20:27:45.775831Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/501362-
dc.description.abstractIRC from the TS obtained in first NEB-TS(H) ccnv run for Pd-benzene reaction
dc.description.sponsorshipBarcelona Supercomputing Center
dc.description.sponsorshipUniversity of Oxford
dc.publisherBarcelona Supercomputing Center
dc.relationOriginal title: Benchmarking Hierarchical Double-Ended Transition-State Search Methods for Metal-Catalyzed Reactions DOI: 10.1021/acs.jctc.6c00992*
dc.relation.urihttp://dx.doi.org/10.1021/acs.jctc.6c00992*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectComputational chemistry
dc.subjectTransition states
dc.subjectTransition metals
dc.title/case_studies/pd_c_h_multistep/NEB_TS_H_ccnv/nebtsh_ccnv_run_1 pd-ch-nebtsh_ccnv-irc-1
dc.typedataset
cml.program.nameOrca
cml.program.version5.0.4
cml.program.otherRELEASE
cml.methodDFT
cml.basissetdef2-SVP
cml.basissetdef2/J
cml.multiplicity1
cml.spintypeRestricted
cml.charge0
cml.energy.value-737.31383570
cml.energy.unitsEh
cml.formula.genericC8H8O4Pd
cml.calculationtypeSingle point
cml.hassolventfalse
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:metal_ts_study - DOI: 10.19061/iochem-bd-6-566

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