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Referenced by:
Manuscript title: CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes
Journal: Chem. Commun.
DOI: 10.1039/C9CC07411B
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bandeira, Nuno | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2019-09-18T11:56:38Z | - |
| dc.date.available | 2020-02-14T13:34:12Z | - |
| dc.date.created | 2019-09-18T13:56:36.047+02:00 | - |
| dc.date.issued | 2019-09-18T13:56:36.047+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/193977 | - |
| dc.description | Uranyl complex + PhNCO | - |
| dc.publisher | c. BioISI - Biosystems & Integrative Sciences Institute; C8, Faculdade de Ciências da Universidade de Lisboa, Campo Grande- 1749-016 Lisboa Portugal. E-mail: nuno.bandeira@ciencias.ulisboa.pt | - |
| dc.publisher | b. Centro de Química Estrutural (CQE), Instituto Superior Técnico, Universidade de Lisboa, 2695-066 Bobadela, Portugal. | - |
| dc.publisher | a. Centro de Ciências e Tecnologias Nucleares (C2TN), Instituto Superior Técnico, Universidade de Lisboa, 2695-066 Bobadela, Portugal. E-mail: leonorm@ctn.tecnico.ulisboa.pt | - |
| dc.publisher | d. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. | - |
| dc.relation | Original title: CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes DOI: 10.1039/C9CC07411B Journal: Chem. Commun. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-21 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/C9CC07411B | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | CO2 | - |
| dc.subject | small molecule activation | - |
| dc.subject | Schiff bases | - |
| dc.subject | Uranium | - |
| dc.subject | DFT | - |
| dc.title | /Profile_2 step_I | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-09-18T11:56:38Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2017 | en |
| cml.method | DFT | en |
| cml.basisset | TZP | en |
| cml.basisset | DZP | en |
| cml.basisset | SZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -31.99231928 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C49H75N5O5U | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes - DOI: 10.19061/iochem-bd-6-21 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/193977
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