Embedded Files
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!
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