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Manuscript title: Mapping Boryl Radical Properties and Reactivity Using Machine Learning: the B-rad and React-B-rad maps
Journal: Angew. Chem. Int. Ed.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Funes, Ignacio | |
| dc.date.accessioned | 2025-09-02T08:04:59Z | - |
| dc.date.available | 2025-10-09T08:01:16Z | - |
| dc.date.created | 2025-09-02T10:04:20.635915+02:00 | |
| dc.date.issued | 2025-09-02T10:04:20.635915+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/474067 | - |
| dc.description.abstract | 1_rad | |
| dc.publisher | Instituto de Investigación Química de la Universidad de La Rioja (IQUR) | |
| dc.relation | Original title: Mapping Boryl Radical Properties and Reactivity Using Machine Learning: the B-rad and React-B-rad maps DOI: 10.1002/anie.202511509 Journal: Angew. Chem. Int. Ed. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-593 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/anie.202511509 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | descriptors | |
| dc.subject | Machine learning | |
| dc.subject | radicals | |
| dc.subject | boron | |
| dc.title | /1 1_rad | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.02 | |
| cml.method | UwB97XD | |
| cml.method | UPBE1PBE | |
| cml.method | UM062X | |
| cml.basisset | DEF2SVP DEF2TZVPP | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted Unrestricted Unrestricted | |
| cml.shelltype | open | |
| cml.charge | 0 | |
| cml.energy.value | -757.89866 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C10H5BN5O | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 5 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | B_rad_map - DOI: 10.19061/iochem-bd-6-593 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/474067
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