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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mulks, Florian | |
| dc.contributor.author | Barrera, Yoshio | |
| dc.date.accessioned | 2026-02-28T14:23:55Z | - |
| dc.date.available | 2026-02-28T14:23:43.891962Z | |
| dc.date.available | 2026-02-28T14:23:55Z | - |
| dc.date.created | 2026-02-28T14:23:43.891962Z | |
| dc.date.issued | 2026-02-28T14:23:43.891962Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/487525 | - |
| dc.description.abstract | P_1_29_F | |
| dc.description.sponsorship | RWTH Aachen University | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-635 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Superacidic systems | |
| dc.subject | Lewis acids | |
| dc.subject | Ion affinities | |
| dc.subject | Acidity | |
| dc.subject | Cations | |
| dc.subject | Carbocations | |
| dc.title | S_29_P_1_29_F_P_1_29_F_hess_orca | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 5.0.4 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -1015.21766602 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C8H8F2N2S | |
| cml.calculationtype | Single point Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | AB3-OIAs_for_dicationic_diacids - DOI: 10.19061/iochem-bd-6-635 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/487525
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