Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dandu, Naveen | - |
| dc.contributor.author | Rojas, Tomas | - |
| dc.contributor.author | Ngo, Anh | - |
| dc.contributor.author | Hla, Saw-Wai | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-09-02T20:47:54Z | - |
| dc.date.available | 2022-09-02T20:47:54Z | - |
| dc.date.created | 2022-09-02T22:47:52.054+02:00 | - |
| dc.date.issued | 2022-09-02T22:47:52.054+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/217086 | - |
| dc.description | Hybridized orbital of peak iii | - |
| dc.publisher | Ohio University | - |
| dc.publisher | Argonne National Laboratory | - |
| dc.publisher | University of Illinois at Chicago | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-163 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | orbitals | - |
| dc.subject | Ab initio calculations | - |
| dc.subject | charge density plot | - |
| dc.title | Figure 4g iii | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-09-02T20:47:54Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jul 07 2017 12:30:28) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.formula.generic | C42H30Au252FeN6 | 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: | X-Ray_SX_STM - DOI: 10.19061/iochem-bd-6-165 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/217086
Item files in Browse 
HTML5 resume (see conditions inside)