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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Escayola Gordils, Sílvia | |
| dc.date.accessioned | 2026-02-06T10:53:21Z | - |
| dc.date.available | 2026-03-11T15:37:22Z | - |
| dc.date.created | 2026-02-06T11:46:54.819243+01:00 | |
| dc.date.issued | 2026-02-06T11:46:54.819243+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/486017 | - |
| dc.description.abstract | Chemshell-Turbomole-SinglePoint | |
| dc.publisher | University of Stuttgart | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-623 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | cathode | |
| dc.subject | charge storage mechanism | |
| dc.subject | Li-S cathode | |
| dc.title | /SPS_EXT_PAH2 SPS_4Li+_4e-_Li2S_sp | |
| dc.type | dataset | |
| cml.method | U-DFT | |
| cml.basisset | def2-TZVPD | |
| cml.multiplicity | 1 | |
| cml.charge | -0.000000 | |
| cml.energy.value | -2069.273307209 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C22H10Li4S3 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | SPS_vs_SPVP_for_Li-S_batteries_lithiation_mechanism - DOI: 10.19061/iochem-bd-6-623 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/486017
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