ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hegner, Franziska Simone | - |
| dc.date.accessioned | 2022-01-31T13:36:28Z | - |
| dc.date.available | 2023-01-16T12:17:41Z | - |
| dc.date.created | 2022-01-31T14:36:26.391+01:00 | - |
| dc.date.issued | 2022-01-31T14:36:26.391+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/36171 | - |
| dc.description | IS O intermediate *Co-O | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-229 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Water splitting | - |
| dc.subject | Spin crossover | - |
| dc.subject | Electrochemistry | - |
| dc.title | /Cluster_(O) IS_Co-O_Cluster_(O) | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-01-31T13:36:28Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UTPSSh | en |
| cml.basisset | DEF2TZVP DEF2SVP GEN | en |
| cml.multiplicity | 6 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -3651.81877800 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C10H4CoFeN10O | en |
| cml.calculationtype | Single point Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Spin_crossover_assisted_water_oxidation_with_CoFe-PB - DOI: 10.19061/iochem-bd-1-229 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/36171
Item files in Browse 
HTML5 resume (see conditions inside)