/case_studies/pd_c_h_multistep/NEB_TS_H/nebtsh_tighter_conv_run_2 pd-ch-nebtsh_tconv-run-2

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nebtsh_Pd_benzene_CH_run_2_tconv_NEB-CI_converged.xyz	1.46 kB	Co-ordinate Animation format	Download
nebtsh_Pd_benzene_CH_run_2_tconv.inp	348 B	Orca input file	Download
output.cml	261.71 kB	Chemical Markup Language	Download
nebtsh_Pd_benzene_CH_run_2_tconv_MEP_trj.xyz	10.48 kB	Co-ordinate Animation format	Download

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

Metadata:

Title:	/case_studies/pd_c_h_multistep/NEB_TS_H/nebtsh_tighter_conv_run_2 pd-ch-nebtsh_tconv-run-2
Authors:	Maiti, Shoubhik Buttar, David Duarte, Fernanda
Keywords:	Computational chemistry Transition states Transition metals
Issue Date:	29-Jul-2026
Publisher:	Barcelona Supercomputing Center
Abstract:	Second iteration of NEB-TS(H) tighter conv. calculation starting from INTB and RS
URI:	https://iochem-bd.bsc.es/browse/handle/100/501367
Appears in Collections:	metal_ts_study - DOI: 10.19061/iochem-bd-6-566

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/501367

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