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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Minotaki, Maria | - |
| dc.date.accessioned | 2024-11-26T11:42:05Z | - |
| dc.date.available | 2025-08-05T06:06:25Z | - |
| dc.date.created | 2024-11-26T12:42:04.514611+01:00 | - |
| dc.date.issued | 2024-11-26T12:42:04.514611+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/96062 | - |
| dc.description | bader | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-360 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Spin Polarization | - |
| dc.subject | Transition states | - |
| dc.subject | Fe-NxCy | - |
| dc.subject | Carbon | - |
| dc.subject | SACs | - |
| dc.title | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ho2/fe_n3c1_2_ho2_N1/bader bader | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-11-26T11:42:05Z | - |
| 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 | -661.89428059 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C67FeN3O2 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | sacs_orr - DOI: 10.19061/iochem-bd-1-360 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/96062
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