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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Fondevila, Adiran J. De Aguirre | - |
| dc.date.accessioned | 2020-08-09T15:34:22Z | - |
| dc.date.available | 2020-08-09T15:34:22Z | - |
| dc.date.created | 2020-08-09T17:34:20.972+02:00 | - |
| dc.date.issued | 2020-08-09T17:34:20.972+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/26983 | - |
| dc.description | DFT-Small-system-catalyst | - |
| 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 | DFT-Small-system-catalyst | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-08-09T15:34:22Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevA.03 | en |
| cml.method | RB97D | en |
| cml.basisset | 6-31+G* GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1708.16459222 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C27H19N5O4Ru | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | 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/100/26983
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