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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño Maqueda, Manuel Angel | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-09-14T09:58:09Z | - |
| dc.date.available | 2022-11-25T09:31:08Z | - |
| dc.date.created | 2022-09-14T11:58:06.589+02:00 | - |
| dc.date.issued | 2022-09-14T11:58:06.589+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/228178 | - |
| dc.description | Geometry and frequencies | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /pre-catalysts cat-7 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-09-14T09:58:09Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | SDD 6-31+G(D,P) 6-31G(D,P) GEN | en |
| cml.multiplicity | 4 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 1 | en |
| cml.energy.value | -1232.59667250 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C18H18CoN3O3 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Co_terp_silanes - DOI: 10.19061/iochem-bd-6-125 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/228178
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