ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Modulation of Fe-Fe Distance and Spin in Diiron Complexes Using Weak-Field Tetradentate Ligands with Different Flanking Donors
Journal: Chem. Commun.
DOI: 10.1039/D4CC02522A
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Vlaisavljevich, Bess | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-07-01T15:15:34Z | - |
| dc.date.available | 2024-07-01T15:15:34Z | - |
| dc.date.created | 2024-07-01T17:15:32.26265+02:00 | - |
| dc.date.issued | 2024-07-01T17:15:32.26265+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/322215 | - |
| dc.description | CASPT2 calculation with an (8e,16o) active space for the quintet spin state on the Fe2N4 "1-prime" complex. | - |
| dc.publisher | University of Iowa | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | University of South Dakota | - |
| dc.relation | Original title: Modulation of Fe-Fe Distance and Spin in Diiron Complexes Using Weak-Field Tetradentate Ligands with Different Flanking Donors DOI: 10.1039/D4CC02522A Journal: Chem. Commun. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-379 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D4CC02522A | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | DFT | - |
| dc.subject | CASPT2 | - |
| dc.subject | CASSCF | - |
| dc.subject | Metal-metal interactions | - |
| dc.subject | transition metal | - |
| dc.title | fe2n4_1prime_caspt2_quintet | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-01T15:15:34Z | - |
| cml.program.name | Molcas | en |
| cml.program.version | 24.02 | en |
| cml.method | CASSCF | en |
| cml.method | CASPT2 | en |
| cml.basisset | ANO-RCC | en |
| cml.multiplicity | 5 | en |
| cml.charge | 0 | en |
| cml.formula.generic | C44H48Fe2N8 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Supporting Data: Modulation of Fe-Fe Distance and Spin in Diiron Complexes Using Weak-Field Tetradentate Ligands with Different Flanking Donors - DOI: 10.19061/iochem-bd-6-379 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/322215
Item files in Browse 
HTML5 resume (see conditions inside)