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| 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 | 2022-09-06T16:52:58Z | - |
| dc.date.available | 2022-09-06T16:52:58Z | - |
| dc.date.created | 2022-09-06T18:52:51.841+02:00 | - |
| dc.date.issued | 2022-09-06T18:52:51.841+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/217093 | - |
| dc.description | Projected density of states of combined Fe ‘d’ and N ‘p’ orbitals | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Extended Data Figure 10b | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-09-06T16:52:57Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RB3LYP | en |
| cml.basisset | DEF2TZVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 2 | en |
| cml.energy.value | -3211.2164925 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C42H30FeN6 | en |
| cml.calculationtype | Single point Structure | 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/100/217093
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