ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ieritano, Christian | |
| dc.date.accessioned | 2026-05-04T19:35:14Z | - |
| dc.date.available | 2026-05-04T19:35:11.055981Z | |
| dc.date.available | 2026-05-04T19:35:14Z | - |
| dc.date.created | 2026-05-04T19:35:11.055981Z | |
| dc.date.issued | 2026-05-04T19:35:11.055981Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/494161 | - |
| dc.description.abstract | Theoretical dimer of 2Cu | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Homo_Heterometallics 2Cu_dimer | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.0 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVPP | |
| cml.basisset | def2/J | |
| cml.basisset | CPCM(Acetonitrile) | |
| cml.multiplicity | 5 | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.energy.value | -11654.49167401431987 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C44H24Cu4F18N10O14 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | dpip_Heterometallic_coordination - DOI: 10.19061/iochem-bd-6-539 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/494161
Item files in Browse 
HTML5 resume (see conditions inside)