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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Jesus, Jover | |
| dc.contributor.author | Heras Domingo, Javier | |
| dc.date.accessioned | 2026-04-21T09:34:36Z | - |
| dc.date.available | 2026-04-21T09:34:25.202741Z | |
| dc.date.available | 2026-04-21T09:34:36Z | - |
| dc.date.created | 2026-04-21T09:34:25.202741Z | |
| dc.date.issued | 2026-04-21T09:34:25.202741Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/493168 | - |
| dc.description.abstract | I4_nuclei | |
| dc.description.sponsorship | Maria de Maeztu program | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Journal: Organometallics | |
| dc.relation.ispartof | Organometallics | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-650 | - |
| dc.relation.isreferencedby | CEX2021-001202-M | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Copper | |
| dc.subject | Alkynes | |
| dc.subject | Sonogashira coupling | |
| dc.subject | Homogeneous catalysis | |
| dc.title | /cycle/SET/large_basis I4_nuclei | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 09 | |
| cml.program.other | ES64L-G09RevD.01 | |
| cml.method | UB3LYP | |
| cml.basisset | GEN | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted | |
| cml.shelltype | open | |
| cml.charge | 1 | |
| cml.energy.value | -2520.2358807 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C20H13CuN2 | |
| 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/100/493168
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