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Fig. 2
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1D PES of (a) g' G-cysteamine and (b) Gt-cysteamine obtained at the B3LYP-GD3(BJ)/Def2TZVP level of calculation by scanning the dihedral angles θ ((lp)-N-CC, a) and ϕ (HS-CC, b) by 10° steps in the 0–360° range, while all the other parameters were freely optimized.
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