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Referenced by:
Manuscript title: Designing Heterolytic and Homolytic Bond Scission in Diarylmethane Mechanophores
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | García-Padilla, Eduardo | |
| dc.date.accessioned | 2026-07-20T08:35:41Z | - |
| dc.date.available | 2026-08-10T11:52:48Z | - |
| dc.date.created | 2026-07-20T10:34:51.195719+02:00 | |
| dc.date.issued | 2026-07-20T10:34:51.195719+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/120481 | - |
| dc.description.abstract | SP_EFEI_TSD_4-5_nN | |
| dc.description.sponsorship | Institute of Chemical Research of Catalonia | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation | Original title: Designing Heterolytic and Homolytic Bond Scission in Diarylmethane Mechanophores | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Mechanochemistry | |
| dc.title | SP_EFEI_TSD_4-5_nN | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.x | |
| cml.program.other | STABLE | |
| cml.method | DFT | |
| cml.basisset | def2-tzvppd | |
| cml.basisset | def2/J | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -1033.30711553663400 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C21H24N4 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | DiarylmechanophoreFluorescence - DOI: 10.19061/iochem-bd-1-342 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/120481
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