Potential energy surface and contour plots for the gas-phase reaction.
Arrhenius plot of against the reciprocal of the temperature (K) in the range 300–900 K for the forward thermal reaction.
Curvature elements . Coupling along the MEP between the reaction coordinate and the reactive mode.
Reactant and product properties calculated using the analytical PES. Distances in angstroms, angles in degrees, frequencies in , and energies in .
Saddle point properties calculated at several levels. Distances in angstroms, angles in degrees, frequencies in , and energies in . is the abstracted chlorine. Symmetry .
Forward rate constants and transmission coefficients for the reaction.
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