ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pérez-Soto, Raúl | - |
| dc.date.accessioned | 2022-02-11T20:51:32Z | - |
| dc.date.available | 2022-05-21T11:38:10Z | - |
| dc.date.created | 2022-02-11T21:51:31.313+01:00 | - |
| dc.date.issued | 2022-02-11T21:51:31.313+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/36511 | - |
| dc.description | conformer 4 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Silicon | - |
| dc.subject | Copper | - |
| dc.subject | Nitrene | - |
| dc.subject | Hydrogen transfer | - |
| dc.title | TpBr3CuNH_v4 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-02-11T20:51:32Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | LANL2DZ 6-31G(D,P) GEN | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -1886.67473016 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C16H9BBr9CuN7O2S | 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: | Introducing the Catalytic Amination of Silanes via Nitrene Insertion - DOI: 10.19061/iochem-bd-1-233 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/36511
Item files in Browse 
HTML5 resume (see conditions inside)