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Manuscript title: Benchmarking Hierarchical Double-Ended Transition-State Search Methods for Metal-Catalyzed Reactions
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| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_10 reaction-10-nebts_reopt_pbe0_vv10 |
| 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: | Reoptimising NEB-TS geometry for reaction-10 at PBE0-V/def2-SVP, V indicating VV10 nonlocal dispersion |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/472880 |
| 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/100/472880
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