ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hölter, Niklas | |
| dc.date.accessioned | 2025-09-29T11:33:58Z | - |
| dc.date.available | 2025-09-29T13:32:39.260755+02:00 | |
| dc.date.available | 2025-09-29T11:33:58Z | - |
| dc.date.created | 2025-09-29T13:32:39.260755+02:00 | |
| dc.date.issued | 2025-09-29T13:32:39.260755+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478917 | - |
| dc.description.abstract | REF6_sp | |
| dc.publisher | Institute of Organic Chemistry, University of Münster | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-583 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Housane | |
| dc.subject | EnT | |
| dc.subject | Energy Transfer | |
| dc.subject | Energy Transfer Catalysis | |
| dc.title | /bicycle_references REF6_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 | 0 | |
| cml.energy.value | -273.93476453164317 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C7H12 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| 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/100/478917
Item files in Browse 
HTML5 resume (see conditions inside)