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Manuscript title: Regioselective Catalysis by the {Mo132} nanocapsule: A computational inspection.
Journal: Eur. J. Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bandeira, Nuno | - |
| dc.date.accessioned | 2017-10-26T10:38:01Z | - |
| dc.date.available | 2018-03-12T13:14:07Z | - |
| dc.date.created | 2017-10-26T12:38:00.692+02:00 | - |
| dc.date.issued | 2017-10-26T12:38:00.692+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/6179 | - |
| dc.description | 1,5 triazole sub-path | - |
| dc.publisher | Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais 1, 1049-001 Lisboa, Portugal. | - |
| dc.publisher | Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal. | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Regioselective Catalysis by the {Mo132} nanocapsule: A computational inspection. DOI: 10.1002/ejic.201800155 Journal: Eur. J. Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-54 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Regioselectivity | - |
| dc.subject | Huisgen reaction | - |
| dc.subject | Mo132 | - |
| dc.subject | Keplerates | - |
| dc.subject | DFT | - |
| dc.subject | Geometry Optimisation | - |
| dc.subject | HSAB | - |
| dc.title | /Organic_path_b 1b_ | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-10-26T10:38:01Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2013 | en |
| cml.program.other | 01 | en |
| cml.method | DFT | en |
| cml.basisset | DZP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -1 | en |
| cml.energy.value | -4.05331892 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C5H4N3O4 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 5 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Regioselective Catalysis by the {Mo132} nanocapsule - DOI: 10.19061/iochem-bd-1-54 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/6179
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