C3H4 isomer.

Potential energy surface

(doubled-dashed lines denotes TSs and thick solid lines for stable species)

Simplified PESs for the C₃H₄ + OH system obtained at CBS-QB3 level of theory: (a) two well system (C3H4-isomerization_singlet_2well.minp) and (b) one well system (C3H4-isomerization_singlet_1well.minp)

Ref: Kiefer, J. H., Kumaran, S. S. & Mudipalli, P. S. The mutual isomerization of allene and propyne. Chem. Phys. Lett. 224, 51-55 (1994).

MSMC input/output: please click on the files below to download them!