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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Fondevila, Adiran J. De Aguirre | - |
dc.date.accessioned | 2020-08-09T15:34:37Z | - |
dc.date.available | 2020-08-09T15:34:37Z | - |
dc.date.created | 2020-08-09T17:34:36.345+02:00 | - |
dc.date.issued | 2020-08-09T17:34:36.345+02:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/26987 | - |
dc.description | Full_system | - |
dc.publisher | Institute of Chemical Research of Catalonia | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-180 | - |
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 | Full_system | - |
dc.type | dataset | - |
dc.date.updated | 2020-08-09T15:34:37Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | AM64L-G16RevA.03 | en |
cml.method | ONIOM | en |
cml.method | B97D | en |
cml.method | --mm | en |
cml.basisset | 6-31+G* DUMMY MIXED | en |
cml.multiplicity | 1 | en |
cml.multiplicity | 1 | en |
cml.multiplicity | 1 | en |
cml.multiplicity | 2 | en |
cml.multiplicity | 2 | en |
cml.multiplicity | 2 | en |
cml.spintype | en | |
cml.shelltype | open | en |
cml.charge | 0 | en |
cml.charge | 0 | en |
cml.charge | 0 | en |
cml.charge | 0 | en |
cml.charge | 0 | en |
cml.charge | 0 | en |
cml.energy.value | -1363.40420283 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C2446H334N52O40Ru10 | en |
cml.calculationtype | Single point Minimum | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Ru-polymer-surface - DOI: 10.19061/iochem-bd-1-180 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/26987