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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Fondevila, Adiran J. De Aguirre | - |
| dc.date.accessioned | 2020-09-30T20:49:24Z | - |
| dc.date.available | 2020-09-30T20:49:24Z | - |
| dc.date.created | 2020-09-30T22:49:22.942+02:00 | - |
| dc.date.issued | 2020-09-30T22:49:22.942+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/27170 | - |
| dc.description | Mossbauer-Fe(Lcyc)(MeCN)-doublet | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-184 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Mossbauer-Fe(Lcyc)(MeCN)-doublet | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-09-30T20:49:24Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 4.0.1.2 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-TZVPP | en |
| cml.basisset | Autoaux | en |
| cml.basisset | CP(PPP) | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 2 | en |
| cml.energy.value | -2485.17528699 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C23H27FeN6 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | SCN-Fetpena - DOI: 10.19061/iochem-bd-1-184 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/27170
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