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Manuscript title: Automated Reaction Exploration of Ozonation Processes for Model Olefins in Water
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Petrus, Enric | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-12-05T21:23:49Z | - |
| dc.date.available | 2025-03-19T14:11:24Z | - |
| dc.date.created | 2024-12-05T22:23:47.66225+01:00 | - |
| dc.date.issued | 2024-12-05T22:23:47.66225+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/334761 | - |
| dc.description | ts586 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Original title: Automated Reaction Exploration of Ozonation Processes for Model Olefins in Water DOI: 10.26434/chemrxiv-2025-cf5pg | * |
| dc.relation.uri | http://dx.doi.org/10.26434/chemrxiv-2025-cf5pg | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /CRN_T ts586 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-12-05T21:23:49Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.3 | en |
| cml.program.other | RELEASE | en |
| cml.method | dlpno-ccsd(t) | en |
| cml.basisset | cc-pvtz | en |
| cml.multiplicity | 1 | en |
| cml.charge | 0 | en |
| cml.energy.value | -1406144.8133875309 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6H12O4 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Ozonation Exploration Data Set: Ethene and Tetramethylethene in Water - DOI: 10.19061/iochem-bd-6-430 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/334761
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