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reaction-20-irc_pbe0_IRC_B.xyzDownload
reaction-20-irc_pbe0_IRC_F.xyzDownload
reaction-20-irc_pbe0_IRC_Full_trj.xyzDownload
reaction-20-irc_pbe0.inpDownload
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

Metadata:

Title: /main_benchmark/dataset_preparation/irc_run reaction-20-irc
Authors: Maiti, Shoubhik
Keywords: Transition states
Transition metals
Reaction mechanisms
double-ended method
Density functional calculations
Issue Date: 7-Aug-2025
Publisher: Pharmaceutical Sciences R&D - AstraZeneca
Abstract: Reaction-20 IRC run from TS
URI: https://iochem-bd.bsc.es/browse/handle/100/472362
Appears in Collections:metal_ts_study - DOI: 10.19061/iochem-bd-6-566

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