Fig. C.1
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Calculated infrared-band positions (cm−1), individual molecular and ZPE energies (Hartrees), and spatial coordinates of the main excited reactants and intermediates (as mentioned in sections 4.4 and 4.5). Calculations at the CCSD(T)-F12/cc-pVTZ-F12 level of theory and basis set, angles in sexagesimal degrees, and inter-atomic distances in Angstroms (Å).
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