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Manuscript title: Predicting Spin States of Iron Porphyrins with DFT Methods Including Crystal Packing Effects and Thermodynamic Corrections
Journal: PCCP
DOI: 10.1039/d4cp01327a
Metadata:
| Title: | /crystal/fe_oep_2meim2_clo4_cryst quart_opt |
| Authors: | Mariusz, Radon |
| Keywords: | Spin states Crystal structure Iron Porphyrinoids |
| Issue Date: | 17-May-2024 |
| Publisher: | Jagiellonian University, Faculty of Chemistry, Krakow, Poland |
| Description: | quartet, crystal, optimization (initial coordinates based on COMTED) |
| URI: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/372 |
| Appears in Collections: | SSCIP6 - DOI: 10.19061/iochem-bd-7-7 |
Please use this identifier to cite or link to this item:
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/372
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