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Table 2 Mulliken charges (e) of BFO, GSH, MCl_n and H₂O

From: Computational Study of the Cation-Modified GSH Peptide Interactions With Perovskite-Type BFO-(111) Membranes Under Aqueous Conditions

	BFO		GSH			MCl_n		Water
	Fe	O	-COO⁻	-N	-S	M	Cl	Adsorbed	Free
Initial	0.85	−0.71	–	–	–	–	–	−0.12	−0.12
KCl	0.81	−0.76	−0.15	−0.56	−0.08	1.12	−0.88	0.1	0.02
SrCl₂	0.81	−0.76	−0.15	−0.78	−0.07	1.75	−0.81	0.06	0.02
RbCl	0.81	−0.77	−0.13	−0.85	−0.03	1.07	−0.89	0.03	0.05
CaCl₂	0.75	−0.77	−0.11	−0.81	0.26	1.3	−0.35	−0.08	0.02

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