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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño, Manuel | - |
| dc.date.accessioned | 2019-11-18T10:50:54Z | - |
| dc.date.available | 2021-05-07T14:23:47Z | - |
| dc.date.created | 2019-11-18T11:50:52.493+01:00 | - |
| dc.date.issued | 2019-11-18T11:50:52.493+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/21570 | - |
| dc.description | Four-layers model (B) of COFbpy with 1 Mn unit [Mn(CO)3(CH3CN)], gamma-point | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-142 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | COFbpyMn1-B-Mn(CO)3(CH3CN) | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-11-18T10:50:54Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.5 | en |
| cml.program.other | 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -3237.75510573 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C261H155MnN33O3 | 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: | COF-bpy-Mn_for_eCO2RR - DOI: 10.19061/iochem-bd-1-142 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/21570
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