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Manuscript title: A Hands-On Guide to Open-Shell Calculations in Organic Chemistry: Radical Chemistry, Single Electron Transfer, and Energy Transfer
Journal: Eur. J. Org. Chem.
DOI: 10.1002/ejoc.70623
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Funes, Ignacio | |
| dc.contributor.author | Sampedro, Diego | |
| dc.contributor.author | Sanosa, Nil | |
| dc.date.accessioned | 2026-06-08T09:26:21Z | - |
| dc.date.available | 2026-07-07T07:45:43Z | - |
| dc.date.created | 2026-06-08T09:25:55.319985Z | |
| dc.date.issued | 2026-06-08T09:25:55.319985Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/494994 | - |
| dc.description.abstract | IRC_reverse | |
| dc.description.sponsorship | IQUR | |
| dc.description.sponsorship | Universidad de La Rioja | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Original title: A Hands-On Guide to Open-Shell Calculations in Organic Chemistry: Radical Chemistry, Single Electron Transfer, and Energy Transfer DOI: 10.1002/ejoc.70623 Journal: Eur. J. Org. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-665 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/ejoc.70623 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | MECP | |
| dc.subject | Radical Abstractions | |
| dc.subject | Marcus Theory | |
| dc.subject | DFT guide | |
| dc.subject | Broken Symmetry | |
| dc.title | /Radical Abstractions/XAT/IRC IRC_reverse | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.02 | |
| cml.method | wB97xD | |
| cml.method | IRC | |
| cml.basisset | DEF2SVP | |
| cml.multiplicity | 2 | |
| cml.shelltype | open | |
| cml.charge | 0 | |
| cml.energy.value | -3096.77137010 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C12H19BrN | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | EurJOC Open-shell calculations collection - DOI: 10.19061/iochem-bd-6-665 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/494994
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