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 | 2022-02-11T20:48:56Z | - |
| dc.date.available | 2022-05-21T11:38:16Z | - |
| dc.date.created | 2022-02-11T21:48:54.834+01:00 | - |
| dc.date.issued | 2022-02-11T21:48:54.834+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/36456 | - |
| dc.description | SP on triplet geometry step 000 | - |
| 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 | step_000_s_SP | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-02-11T20:48:56Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | DEF2TZVP DEF2QZVP GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -26981.8432989 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C24H20BBr9CuN7O2SiS | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | 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/100/36456
Item files in Browse 
HTML5 resume (see conditions inside)