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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | rio, Jordan | |
| dc.date.accessioned | 2025-09-28T14:12:52Z | - |
| dc.date.available | 2025-09-28T16:12:39.441264+02:00 | |
| dc.date.available | 2025-09-28T14:12:52Z | - |
| dc.date.created | 2025-09-28T16:12:39.441264+02:00 | |
| dc.date.issued | 2025-09-28T16:12:39.441264+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478844 | - |
| dc.description.abstract | Optimised structure | |
| dc.publisher | Sorbonne Université | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-582 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | CCu | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | EM64L-G16RevC.01 | |
| cml.method | RB3PW91 | |
| cml.basisset | 6-31++G** SDD GENECP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -329.517709890 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C2H2CuN | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Metalated_Nitriles - DOI: 10.19061/iochem-bd-6-582 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478844
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