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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Sciortino, Giuseppe | - |
| dc.date.accessioned | 2023-04-28T14:45:45Z | - |
| dc.date.available | 2023-04-28T14:45:45Z | - |
| dc.date.created | 2023-04-28T16:45:44.101+02:00 | - |
| dc.date.issued | 2023-04-28T16:45:44.101+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/60036 | - |
| dc.description | 17_TS45-A_Cu | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-277 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 17_TS45-A_Cu | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-04-28T14:45:45Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevA.03 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-31G(D,P) SDD GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -3387.92594825 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C56H50CuFeN2O6P | en |
| cml.calculationtype | Geometry optimization Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Cooperative_Asymmetric_Propargylation - DOI: 10.19061/iochem-bd-1-277 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/60036
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