Reaction Mechanism
SN2 reaction of chloromethane
Movie of dynamics trajectory
Major trajectory
Movie of IRC
IRC of the reaction
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)
Dynamics:
progdyn.conf: method b3lyp/6-31g(d), classical 0