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Manuscript title: Enantioselective Catalysis with Pyrrolidinyl Gold(I) Complexes: DFT and NEST Analysis of the Chiral Binding Pocket
Journal: JACS
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Escofet, Imma | - |
| dc.date.accessioned | 2023-03-27T06:54:26Z | - |
| dc.date.available | 2023-05-30T06:46:35Z | - |
| dc.date.created | 2023-03-27T08:54:25.339+02:00 | - |
| dc.date.issued | 2023-03-27T08:54:25.339+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/59844 | - |
| dc.description | B-Int4d | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Enantioselective Catalysis with Pyrrolidinyl Gold(I) Complexes: DFT and NEST Analysis of the Chiral Binding Pocket DOI: 10.1021/jacsau.3c00159 Journal: JACS | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-271 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jacsau.3c00159 | * |
| 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 | B-Int4d | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-03-27T06:54:26Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RBP86 | en |
| cml.basisset | 6-31G* SDD GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -2588.13750216 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C49H64AuNO2P | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | DFT_and_NEST_Analysis_of_the_Chiral_Binding_Pocket - DOI: 10.19061/iochem-bd-1-271 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/59844
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