Post date: Apr 2, 2020
Dynamics calculation by: Misa

Color Coding for Dynamics:

Reaction Mechanism

Cope rearrangement of 1,5 hexadiene

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Movie of dynamics trajectory

Major trajectory

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Movie of IRC

IRC of the reaction

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Keywords and level of theory for the calculation:
TS optimization:

opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) scf=xqc

HP freq calculation:

freq=hpmodes b3lyp/6-31g(d)

IRC calculation (lqa keyword):

irc=(calcfc,maxpoints=300,lqa) b3lyp/6-31g(d)


progdyn.conf: method b3lyp/6-31g(d), classical 0

More details about input and output files see here.