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Fig. 3

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Cyanamide – Class A reactions (1). (A) Ra1 & Ra5; (B) Ra6; (C) Ra7, Ra8, & Ra9. Free energy profiles computed at Tgas = 20 K, and Pgas = 5.92 × 10−6 atm. Values calculated at CCSD(T)-F12/cc-pVTZ-F12, with their respective ZPVE corrected; min = minimum (adduct-intermediate), ts = transition state, prod = products; in parenthesis (charge and spin multiplicity). The energy units are given in kcal mol−1. Lines and bars related to stationary points are black when the next stationary point is submerged with respect to the energy of the reactants. Atoms: H = gray, C = lightblue, and N = blue.

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