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Manuscript title: Benchmarking Hierarchical Double-Ended Transition-State Search Methods for Metal-Catalyzed Reactions
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Maiti, Shoubhik | |
| dc.contributor.author | Buttar, David | |
| dc.contributor.author | Duarte, Fernanda | |
| dc.date.accessioned | 2026-07-29T20:28:04Z | - |
| dc.date.available | 2026-09-28T10:29:29Z | - |
| dc.date.created | 2026-07-29T20:27:46.683687Z | |
| dc.date.issued | 2026-07-29T20:27:46.683687Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/501322 | - |
| dc.description.abstract | Reaction-5 NEB-TS(H) with 5 images instead of default(8) | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.description.sponsorship | University of Oxford | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Original title: Benchmarking Hierarchical Double-Ended Transition-State Search Methods for Metal-Catalyzed Reactions DOI: 10.1021/acs.jctc.6c00992 | * |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.jctc.6c00992 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Computational chemistry | |
| dc.subject | Transition states | |
| dc.subject | Transition metals | |
| dc.title | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-5-nebtsh-5 | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 5.0.4 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-SVP | |
| cml.basisset | def2/J | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -2597.39217520 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C10H20FeN2O2P2 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| 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/100/501322
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