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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nuñez Rapan, Gonzalo Dario | |
| dc.date.accessioned | 2025-08-27T09:45:42Z | - |
| dc.date.available | 2025-08-28T10:42:57Z | - |
| dc.date.created | 2025-08-27T11:45:35.052418+02:00 | |
| dc.date.issued | 2025-08-27T11:45:35.052418+02:00 | |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/2745 | - |
| dc.description.abstract | - | |
| dc.publisher | Universitat Rovira i Virgili | |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Mechanism_A fig1_int_VI | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevA.03 | |
| cml.method | RwB97XD | |
| cml.basisset | 6-311G++(D,P) GENECP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -1747.89762316 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C14H14N2O4S2 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | NFSI_DOI - DOI: 10.19061/iochem-bd-2-80 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/2745
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