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
reaction-10-nebtsh_cc_irc_IRC_F.xyzDownload
reaction-10-nebtsh_cc_irc.inpDownload
reaction-10-nebtsh_cc_irc_IRC_Full_trj.xyzDownload
reaction-10-nebtsh_cc_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

Metadata:

Title: /main_benchmark/unassigned_rxns_analysis/NEB_TS_H_ccnv/reaction_10 reaction-10-nebtsh-ccnv-10-irc
Authors: Maiti, Shoubhik
Duarte, Fernanda
Buttar, David
Keywords: Transition metals
Transition states
Computational chemistry
Issue Date: 6-Apr-2026
Publisher: Barcelona Supercomputing Center
Abstract: IRC from NEB-TS(H) with coarser convergence (i.e. doubled gradient thresholds) for reaction-10
URI: https://iochem-bd.bsc.es/browse/handle/100/492607
Appears in Collections:metal_ts_study - DOI: 10.19061/iochem-bd-6-566

Show full item record
Share Facebook Twitter Email


Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/492607

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