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Manuscript title: Understanding the divergence in outcomes between mechanochemical and solution phase reactivity of fullerenes
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | García-Padilla, Eduardo | - |
| dc.date.accessioned | 2024-08-28T07:52:11Z | - |
| dc.date.available | 2025-02-12T14:24:47Z | - |
| dc.date.created | 2024-08-28T09:52:10.146063+02:00 | - |
| dc.date.issued | 2024-08-28T09:52:10.146063+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/92996 | - |
| dc.description | c60_radicalanion_nrs | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Understanding the divergence in outcomes between mechanochemical and solution phase reactivity of fullerenes DOI: 10.1016/j.xcrp.2025.102434 | * |
| dc.relation.uri | http://dx.doi.org/10.1016/j.xcrp.2025.102434 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Ball-milling | - |
| dc.subject | Dimerization | - |
| dc.subject | Mechanochemistry | - |
| dc.subject | Cyanides | - |
| dc.subject | Fullerenes | - |
| dc.title | c60_radicalanion_nrs | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-08-28T07:52:11Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | 6-31G(D) | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -1 | en |
| cml.energy.value | -2286.39759231 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C60 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | C60mechanochem - DOI: 10.19061/iochem-bd-1-304 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/92996
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