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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Le Roch, Mikaël | |
| dc.contributor.author | Tortajada Navarro, Andreu | |
| dc.date.accessioned | 2026-02-20T08:42:02Z | - |
| dc.date.available | 2026-05-04T09:09:01Z | - |
| dc.date.created | 2026-02-20T08:41:46.380926Z | |
| dc.date.issued | 2026-02-20T08:41:46.380926Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/486473 | - |
| dc.description.abstract | ATS with CPCM | |
| dc.description.sponsorship | Université de Fribourg | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-630 | - |
| dc.relation.isreferencedby | Electrocyclization | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Alkali metals | |
| dc.subject | Pericyclic reaction | |
| dc.title | /Catalytic_turnover/Deprotonation_at_C3/Solvation ATS-neoallocimene-CPCM | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.0 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVP | |
| cml.basisset | CPCM | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -1309.36808536087574 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C29H54LiN3 | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Electrocyclization - DOI: 10.19061/iochem-bd-6-630 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/486473
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