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Title: /models_type0/species_1_and_2b sextet_tzvp
Authors: Mariusz, Radon
Jagiellonian University
Keywords: Porphyrinoids;Reaction mechanisms;Metalloenzymes;Tautomerism;Spin crossover
Issue Date: 30-Apr-2021
Publisher: Jagiellonian University
Description: HS [(P)Fe(NH3)(H2O)](+), B3LYP-D3/def2-TZVP optimized with Cs symmetry, vacuum
Appears in Collections:microperoxidase

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