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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hölter, Niklas | |
| dc.date.accessioned | 2025-11-12T16:33:55Z | - |
| dc.date.available | 2026-04-30T08:46:36Z | - |
| dc.date.created | 2025-11-12T17:33:39.159787+01:00 | |
| dc.date.issued | 2025-11-12T17:33:39.159787+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/479889 | - |
| dc.description.abstract | 3b_S0_Opt | |
| dc.publisher | Organisch-Chemisches Institut, University of Münster | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-603 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Dearomatization | |
| dc.subject | Photocatalysis | |
| dc.subject | Cascade Energy Transfer | |
| dc.subject | Cycloaddition | |
| dc.subject | Energy Transfer Catalysis | |
| dc.subject | Energy transfer | |
| dc.title | 3b_S0_Opt | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVP | |
| cml.basisset | def2/J | |
| cml.basisset | CPCM(Toluene) | |
| cml.multiplicity | 1 | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.energy.value | -1323.47121403153778 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C25H25NO4 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | cascade_ent_azaarenes - DOI: 10.19061/iochem-bd-6-603 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/479889
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