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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
Metadata:
| Title: | fe2n2s2_b3lypd3_opt |
| Authors: | Vlaisavljevich, Bess |
| Keywords: | DFT CASPT2 CASSCF Metal-metal interactions transition metal |
| Issue Date: | 1-Jul-2024 |
| Publisher: | University of Iowa Barcelona Supercomputing Center University of South Dakota |
| Description: | B3LYP-D3 geometry optimization and vibrational frequency calculations in Turbomole on the Fe2N2S2 complex for the nonet state. |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/322230 |
| 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/100/322230
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