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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hölter, Niklas | |
| dc.date.accessioned | 2025-10-01T15:18:17Z | - |
| dc.date.available | 2025-10-01T17:17:43.174292+02:00 | |
| dc.date.available | 2025-10-01T15:18:17Z | - |
| dc.date.created | 2025-10-01T17:17:43.174292+02:00 | |
| dc.date.issued | 2025-10-01T17:17:43.174292+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/479109 | - |
| dc.description.abstract | REF19_sp | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /housane_references REF19_sp | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.0 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-QZVPPD | |
| cml.basisset | DEF2/J | |
| cml.basisset | CPCM(Acetonitrile) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | -1 | |
| cml.energy.value | -2574.44074003716651 | |
| cml.energy.units | Eh | |
| cml.formula.generic | Br | |
| cml.calculationtype | Single point Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Computational Data for EnT-photocatalzyed synthesis of housanes by intramolecular [2+2] cycloaddition - DOI: 10.19061/iochem-bd-6-583 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/479109
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