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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Shahrokhi, Masoud | - |
| dc.date.accessioned | 2017-10-09T14:19:25Z | - |
| dc.date.available | 2017-10-09T14:19:25Z | - |
| dc.date.created | 2017-10-09T16:19:23.646+02:00 | - |
| dc.date.issued | 2017-10-09T16:19:23.646+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/5642 | - |
| dc.description | optimization of pyrrole ligand on Au(111) surface | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | pyrrole-on-Au(111) | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-10-09T14:19:25Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.3 | en |
| cml.program.other | 18Dez12 (build Mar 2 2016 16:13:58) complex | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -316.20260566 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C4H5Au80N | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Shape_control_in_gold_nanoparticles_by_N-containing_ligands - DOI: 10.19061/iochem-bd-1-49 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/5642
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