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strength. Optimized monomer structure and −OH stretching vibrational frequencies of a) PhSO3H, b) o-methoxy-PhSO3H, c) o-methoxy-PhSO3H ( = 0o) and d) o-methoxy-PhSO3H ( = 0o). e) DFT-calculated energy gain upon dimer formation (Edimer) of the four structures. f) DFT-calculated potential energy