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Logarithm of the observed/calculated ratios for the rate constants (left) and pre‐exponentials (right). “Anharm‐Hybrid” and “Harm‐Hybrid” refer to results calculated with anharmonic and harmonic frequencies, respectively, whereas “Harm‐Svelle” refers to harmonic frequencies obtained for a part of the system.1 The “Harm‐VanSp” results5 were obtained with a 46 tetrahedra cluster model. The gray region represents a deviation of ±1 order of magnitude from the observed values.
