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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Pablo-García, Sergio | - |
dc.date.accessioned | 2020-08-06T15:12:14Z | - |
dc.date.available | 2022-01-10T10:54:01Z | - |
dc.date.created | 2020-08-06T17:12:13.309+02:00 | - |
dc.date.issued | 2020-08-06T17:12:13.309+02:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/26659 | - |
dc.description | top | - |
dc.publisher | Institute of Chemical Research of Catalonia | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-228 | - |
dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | /freq/intermediates/Co/CH2Cl top | - |
dc.type | dataset | - |
dc.date.updated | 2020-08-06T15:12:14Z | - |
cml.program.name | vasp | en |
cml.program.version | 5.4.4 | en |
cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | en |
cml.method | DFT | en |
cml.shelltype | Open shell | en |
cml.energy.value | -264.19274275 | en |
cml.energy.units | eV | en |
cml.formula.generic | CH2ClCo36 | en |
cml.calculationtype | Frequencies | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Hydrodehalogenation - DOI: 10.19061/iochem-bd-1-228 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/26659