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Table 5 NBO analysis for some significant orbital interactions of the formed complex

From: Potentiometric sensor for iron (III) quantitative determination: experimental and computational approaches

Donor atom-numberAcceptorE (2) (kcal/mol)
O-37LP* Fe0.36
O-38LP* Fe0.73
O-39LP* Fe0.81
O-40LP* Fe0.72
O-41LP* Fe1.68
O-42LP* Fe0.21