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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lemmens, Shannon | |
| dc.date.accessioned | 2025-07-24T12:19:46Z | - |
| dc.date.available | 2025-09-05T21:11:22Z | - |
| dc.date.created | 2025-07-24T14:18:44.664071+02:00 | |
| dc.date.issued | 2025-07-24T14:18:44.664071+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/471966 | - |
| dc.description.abstract | DFT | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-561 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /PFHxS/PathwayACD/TS1 PathwayACD_TS1 | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVPP | |
| cml.basisset | def2/J | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | -1 | |
| cml.energy.value | -2150.45780160516597 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C6F13O3S | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | PFAS - DOI: 10.19061/iochem-bd-6-561 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/471966
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