ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Navarro, Laia | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-06-26T14:35:53Z | - |
| dc.date.available | 2024-06-26T14:35:53Z | - |
| dc.date.created | 2024-06-26T16:35:50.983942+02:00 | - |
| dc.date.issued | 2024-06-26T16:35:50.983942+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/322099 | - |
| dc.description | Low spin-High spin Frequencies | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-376 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /DFT/Fe2_MOC_BF4/no_substituted HSLS_Freq | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-06-26T14:35:53Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | UTPSSh | en |
| cml.basisset | GEN | en |
| cml.multiplicity | 5 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 3 | en |
| cml.energy.value | -6482.48393430 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C66H48BF4Fe2N18 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Fe2_MOCs - DOI: 10.19061/iochem-bd-6-376 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/322099
Item files in Browse 
HTML5 resume (see conditions inside)