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Calculated heats of activation (623 K) for ethene, propene, and trans‐2‐butene compared to experiment (“Exp”).11, 12 “Harm‐Hybrid” and “Anharm‐Hybrid” results were obtained from the hybrid MP2:DFT+D energies and the harmonic and anharmonic vibrational frequencies, respectively. The DFT+D results obtained with harmonic vibrational frequencies in this study (“Harm‐DFT+D”) and those obtained for a cluster of 46 tetrahedra by Van Speybroeck et al.5 (“Harm‐VanSp”) are also shown.
