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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kiriakidi, Sofia | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-10-11T11:10:13Z | - |
| dc.date.available | 2024-10-11T11:10:13Z | - |
| dc.date.created | 2024-10-11T13:10:10.796977+02:00 | - |
| dc.date.issued | 2024-10-11T13:10:10.796977+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/328926 | - |
| dc.description | intermediate with Ni0 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | DOI: 10.1021/acscatal.4c07120 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-410 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acscatal.4c07120 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Ni-0-1a | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-10-11T11:10:12Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UM06 | en |
| cml.method | TD-FC | en |
| cml.basisset | DEF2SVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -2807.2543128 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C25H22N2NiO3 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Data_for_Electrochemical_Nickel_Catalyzed_Alkylation - DOI: 10.19061/iochem-bd-6-410 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/328926
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