hw_10

•Find the transition state and calculate the barrier height (ΔV)  for the following reaction and compare with the previous assignment.

reaction H2 + H → H + H2

methodMP2/6-31+G(d,p)

Tip: When you calculate ts, remember to calculate irc. ( input : ts , irc output : ts , irc )

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•Find the transition state and calculate the barrier height (ΔV) for the following reaction.

reaction CH4 +OH→ H2O + CH3

methodMP2/6-31+G(d,p)

 

Tip: When you calculate ts, remember to calculate irc( input : ts , irc  output : ts , irc )

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•Calculate all the exercises in Chapter 11 of the Spartan 20 Tutorial and User's Guide.

spartan exercise