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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ortuño, Manuel | - |
dc.date.accessioned | 2018-02-20T10:08:01Z | - |
dc.date.available | 2018-03-15T20:30:53Z | - |
dc.date.created | 2018-02-20T11:07:59.801+01:00 | - |
dc.date.issued | 2018-02-20T11:07:59.801+01:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/8780 | - |
dc.description | TS Alkyne 2H L1 Au (k-point mesh 3 x 3 x 1) | - |
dc.publisher | Institute of Chemical Research of Catalonia | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-66 | - |
dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | TS-D | - |
dc.type | dataset | - |
dc.date.updated | 2018-02-20T10:08:01Z | - |
cml.program.name | vasp | en |
cml.program.version | 5.3.5 | en |
cml.program.other | 31Mar14 (build May 07 2014 16:01:45) complex | en |
cml.shelltype | Closed shell | en |
cml.energy.value | -455.52876385 | en |
cml.energy.units | eV | en |
cml.formula.generic | C20H16Au64N2 | en |
cml.calculationtype | Frequencies | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Au-NC - DOI: 10.19061/iochem-bd-1-66 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/8780