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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.date.accessioned | 2025-08-07T10:32:55Z | - |
| dc.date.available | 2026-09-28T10:28:40Z | - |
| dc.date.created | 2025-08-07T12:32:02.288356+02:00 | |
| dc.date.issued | 2025-08-07T12:32:02.288356+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/472341 | - |
| dc.description.abstract | Reaction-29 TS optimisation from lit. guess | |
| dc.publisher | Pharmaceutical Sciences R&D - AstraZeneca | |
| dc.relation | Original title: Benchmarking Hierarchical Double-Ended Transition-State Search Methods for Metal-Catalyzed Reactions DOI: 10.1021/acs.jctc.6c00992 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-566 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.jctc.6c00992 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Transition states | |
| dc.subject | Transition metals | |
| dc.subject | Reaction mechanisms | |
| dc.subject | double-ended method | |
| dc.subject | Density functional calculations | |
| dc.title | /main_benchmark/dataset_preparation/ts_optimisation reaction-29-ts-opt | |
| 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 | -1436.62450329 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C8H14Cl2N2Ru | |
| cml.calculationtype | Geometry optimization TS | |
| 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/100/472341
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