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Table 1 Calculated Energies of the stationary points of rearrangement of CHA (P1-P4).

From: Understanding the decomposition reaction mechanism of chrysanthemic acid: a computational study

Compound Eopt/au VZPE/au Etotal/au Relative energies kcal/mol Dipole moment D.B Imaginary frequency
P1 -383.98757 0.12936 -383.85821 0.000 1.553  
TS1 -383.9088 0.12844 -383.78036 48.857 3.185 -279.550
P 2-Triplet (inter-1) -383.91742 0.12432 -383.79311 40.863 1.565 0.000
TS2 -383.90675 0.12419 -383.78256 47.476 3.747 -292.700
P4 -383.96108 0.12957 -383.83151 16.761 1.653 0.000