ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Benchmarking Hierarchical Double-Ended Transition-State Search Methods for Metal-Catalyzed Reactions
Metadata:
| Title: | /case_studies/ru_c_h_activation/NEB_TS_H Ru-CH_nebtsh_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: | Frequencies at PBE0-D3BJ/def2-SVP-SDD(Ru) for NEB-TS(H) final geometry |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/472861 |
| 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/100/472861
Item files in Browse 
HTML5 resume (see conditions inside)