1. Barcelona Supercomputing Center
  2. BSC host
  3. metal_ts_study

ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
dhs_Pd_benzene_CH_run_2_irc.inpDownload
dhs_Pd_benzene_CH_run_2_irc_IRC_F.xyzDownload
dhs_Pd_benzene_CH_run_2_irc_IRC_Full_trj.xyzDownload
dhs_Pd_benzene_CH_run_2_irc_IRC_B.xyzDownload
output.cmlDownload
Referenced by:

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

DOI: 10.1021/acs.jctc.6c00992

Full metadata record
DC FieldValueLanguage
dc.contributor.authorMaiti, Shoubhik
dc.contributor.authorDuarte, Fernanda
dc.contributor.authorButtar, David
dc.date.accessioned2026-04-06T19:15:39Z-
dc.date.available2026-09-28T10:29:16Z-
dc.date.created2026-04-06T19:15:22.698635Z
dc.date.issued2026-04-06T19:15:22.698635Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/492483-
dc.description.abstractIRC from the TS obtained in second DHS-TS(H) 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.subjectTransition metals
dc.subjectTransition states
dc.subjectComputational chemistry
dc.title/case_studies/pd_c_h_multistep/DHS_TS_H/dhs_run_2 pd-ch-dhs-irc-2
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-737.31770974
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

Show simple item record
Share Facebook Twitter Email


Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/492483

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