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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: /case_studies/ru_c_h_activation/NEB_TS_H Ru-CH_nebtsh_reoptTS_SP_freq
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: Single point at PBE0-D4/def2-TZVP-SDD(Ru)-SMD(DCE) and frequencies at PBE0-D3BJ/def2-SVP-SDD(Ru) for reoptimised TS
URI: https://iochem-bd.bsc.es/browse/handle/100/472863
Appears in Collections:metal_ts_study - DOI: 10.19061/iochem-bd-6-566

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