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Spin States of Crystalline Iron Porphyrins

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-7-7

This dataset derived results are published in:

Manuscript title: Predicting Spin States of Iron Porphyrins with DFT Methods Including Crystal Packing Effects and Thermodynamic Corrections

Journal: PCCP

DOI: 10.1039/d4cp01327a

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ROOT
- crystal
  - fe_oep_2meim2_clo4_cryst
  - fe_oep_2meim_clo4_ch2br2_cryst
  - fe_oetpp_2meim_clo4_cryst
  - fe_tpp_2meim2_clo4_thf_h2o_cryst
  - fe_tpp_thf2_cryst
- excised
  - fe_oep_2meim+
  - fe_oep_2meim2+
  - fe_oetpp_2meim+
  - fe_tpp
  - fe_tpp_2meim2+
  - fe_tpp_thf2
- excised_pw
  - fe_oep_2meim+
  - fe_oep_2meim2+
  - fe_oetpp_2meim+
  - fe_tpp_2meim2+
  - fe_tpp_thf2
- isolated
  - fe_oep_2meim+
  - fe_oep_2meim2+
  - fe_oetpp_2meim+
  - fe_tpp
  - fe_tpp_2meim2+
  - fe_tpp_thf2
- porphin_models
  - fe_p
  - fe_p_2meim+
  - fe_p_2meim2+
  - fe_p_thf2

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