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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 | Duarte, Fernanda | |
| dc.contributor.author | Buttar, David | |
| dc.date.accessioned | 2026-04-06T19:16:06Z | - |
| dc.date.available | 2026-09-28T10:29:19Z | - |
| dc.date.created | 2026-04-06T19:15:56.072937Z | |
| dc.date.issued | 2026-04-06T19:15:56.072937Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/492525 | - |
| dc.description.abstract | Reaction-18 NEB-TS(H) with coarse convergence criteria | |
| 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 | Transition metals | |
| dc.subject | Transition states | |
| dc.subject | Computational chemistry | |
| dc.title | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-18-nebtsh-ccnv | |
| 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 | -1603.28567424 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C15H21N2O2P2Re | |
| 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/100/492525
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