ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Vlaisavljevich, Bess | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-07-01T16:47:36Z | - |
| dc.date.available | 2024-07-01T16:47:36Z | - |
| dc.date.created | 2024-07-01T18:47:33.929224+02:00 | - |
| dc.date.issued | 2024-07-01T18:47:33.929224+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/322267 | - |
| dc.description | hypothetical-dimer1-opt | - |
| dc.publisher | University of Iowa | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | University of South Dakota | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-380 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | radical-radical cross coupling | - |
| dc.subject | DFT | - |
| dc.subject | lanthanide SMM | - |
| dc.subject | dysprosium | - |
| dc.title | hypothetical-dimer1-opt | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-01T16:47:36Z | - |
| cml.program.name | TURBOMOLE | en |
| cml.program.version | 7.3 | en |
| cml.method | U-DFT | en |
| cml.basisset | def2-TZVP | en |
| cml.basisset | def-SV(P) | en |
| cml.multiplicity | 2 | en |
| cml.charge | 1.000000 | en |
| cml.energy.value | -3591.509632661 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C44H64Dy2N2 | 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: | dy10-cluster - DOI: 10.19061/iochem-bd-6-380 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/322267
Item files in Browse 
HTML5 resume (see conditions inside)