ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Limburg, Bart | - |
| dc.date.accessioned | 2022-01-04T08:20:41Z | - |
| dc.date.available | 2022-05-16T14:54:40Z | - |
| dc.date.created | 2022-01-04T09:20:39.67+01:00 | - |
| dc.date.issued | 2022-01-04T09:20:39.67+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/35437 | - |
| dc.description | energy refining for collidine | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-226 | - |
| 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 | Diastereoselectivity | - |
| dc.subject | allylation | - |
| dc.subject | cobalt catalysis | - |
| dc.title | /Starting_Materials/opt/Single_Points collidine_SP | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-01-04T08:20:40Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | CC-PVTZ AUG-CC-PVTZ GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 1 | en |
| cml.energy.value | -366.8595329 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C8H12N | 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: | Cobalt_Mechanism - DOI: 10.19061/iochem-bd-1-226 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/35437
Item files in Browse 
HTML5 resume (see conditions inside)