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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño, Manuel | - |
| dc.date.accessioned | 2018-06-27T11:00:09Z | - |
| dc.date.available | 2019-04-23T08:00:29Z | - |
| dc.date.created | 2018-06-27T13:00:08.014+02:00 | - |
| dc.date.issued | 2018-06-27T13:00:08.014+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/9827 | - |
| dc.description | Cluster model of pristine node (doublet) at M06-L level | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-83 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | cluster-M06-L-2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-06-27T11:00:09Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UM06L | en |
| cml.basisset | SDD | en |
| cml.basisset | 6-31G** | en |
| cml.basisset | 6-31+G* | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -3839.62044252 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C36H20ClO24Ru2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Selective_Ethylene_Dimerization_via_Defective_Ru-MOF_nodes - DOI: 10.19061/iochem-bd-1-83 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/9827
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