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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Heras Domingo, Javier | |
| dc.contributor.author | Jesus, Jover | |
| dc.date.accessioned | 2026-07-17T12:42:02Z | - |
| dc.date.available | 2026-07-17T12:41:57.508007Z | |
| dc.date.available | 2026-07-17T12:42:02Z | - |
| dc.date.created | 2026-07-17T12:41:57.508007Z | |
| dc.date.issued | 2026-07-17T12:41:57.508007Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/501086 | - |
| dc.description.abstract | I3_new | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /cycle/large_basis I3_new | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 09 | |
| cml.program.other | ES64L-G09RevD.01 | |
| cml.method | b3lyp | |
| cml.method | nosymm | |
| cml.basisset | GEN | |
| cml.multiplicity | 1 | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -5399.7188482 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C21H14BrCs2CuN2O3 | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Cu_Sonogashira - DOI: 10.19061/iochem-bd-6-650 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/501086
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