ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Sasikumar, Anagha | |
| dc.date.accessioned | 2025-10-08T11:33:55Z | - |
| dc.date.available | 2025-10-08T13:33:39.331007+02:00 | |
| dc.date.available | 2025-10-08T11:33:55Z | - |
| dc.date.created | 2025-10-08T13:33:39.331007+02:00 | |
| dc.date.issued | 2025-10-08T13:33:39.331007+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/479182 | - |
| dc.description.abstract | Geometry optimization Cu(acac)2@C6F4I2@Cu(acac)2 at ZORA/PBE0/TZ2P | |
| dc.publisher | National Center for Biomolecular Research, Masaryk University | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-589 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Halogen bonded cocrystals | |
| dc.subject | Paramagnetic NMR spectroscopy | |
| dc.title | 1I_opt | |
| dc.type | dataset | |
| cml.program.name | AMS | |
| cml.program.version | 2024.102 | |
| cml.program.other | r122055 | |
| cml.method | PBE0 == Not Default == | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -510.968466 | |
| cml.energy.units | eV | |
| cml.formula.generic | C26H28Cu2F4I2O8 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | pNMR_Xbond - DOI: 10.19061/iochem-bd-6-589 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/479182
Item files in Browse 
HTML5 resume (see conditions inside)